NAV

2-Thioethenamine

Identification

Generic Name
2-Thioethenamine
DrugBank Accession Number
DB01968
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 75.133
Monoisotopic: 75.014269855
Chemical Formula
C2H5NS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULantibiotic mersacidinNot AvailableBacillus sp. (strain HIL-Y85/54728)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as enamines. These are compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Enamines
Alternative Parents
Thioenols / Alkylthiols / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkylthiol / Enamine / Hydrocarbon derivative / Organosulfur compound / Primary aliphatic amine / Primary amine / Thioenol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JLZMZFJVTNYDOT-UPHRSURJSA-N
InChI
InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-
IUPAC Name
(1Z)-2-aminoethene-1-thiol
SMILES
[H]\C(N)=C(/[H])S

References

General References
Not Available
PubChem Compound
17754199
PubChem Substance
46505182
ChemSpider
16743724
PDBe Ligand
TEE
PDB Entries
1mqx / 1mqy / 1mqz / 1qow / 2mh5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility17.7 mg/mLALOGPS
logP0.26ALOGPS
logP-0.27Chemaxon
logS-0.63ALOGPS
pKa (Strongest Acidic)9.69Chemaxon
pKa (Strongest Basic)5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity21.81 m3·mol-1Chemaxon
Polarizability7.64 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9788
Blood Brain Barrier+0.7812
Caco-2 permeable+0.547
P-glycoprotein substrateNon-substrate0.8199
P-glycoprotein inhibitor INon-inhibitor0.9749
P-glycoprotein inhibitor IINon-inhibitor0.9924
Renal organic cation transporterNon-inhibitor0.9332
CYP450 2C9 substrateNon-substrate0.8705
CYP450 2D6 substrateNon-substrate0.8289
CYP450 3A4 substrateNon-substrate0.8145
CYP450 1A2 substrateNon-inhibitor0.8345
CYP450 2C9 inhibitorNon-inhibitor0.7985
CYP450 2D6 inhibitorNon-inhibitor0.9475
CYP450 2C19 inhibitorNon-inhibitor0.9052
CYP450 3A4 inhibitorNon-inhibitor0.8726
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6091
Ames testNon AMES toxic0.8329
CarcinogenicityCarcinogens 0.5445
BiodegradationNot ready biodegradable0.919
Rat acute toxicity1.9237 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9526
hERG inhibition (predictor II)Non-inhibitor0.96
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-9000000000-328eccc4f9c8c77d8460
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-1e0f91514d82d13b219c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-d8b7776c043a3336ab3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-c05408b347719d8eb875
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-f981e89657d0a570361a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9000000000-c3a759e19e99f6ffac9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-caeadde9431ef943d073
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.68933
predicted
DeepCCS 1.0 (2019)
[M+H]+122.75974
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.13873
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lantibiotic mersacidin
Kind
Protein
Organism
Bacillus sp. (strain HIL-Y85/54728)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Kills a number of Gram-positive bacteria. Acts at the level of cell wall biosynthesis by interfering with bacterial peptidoglycan biosynthesis. Specifically inhibits the conversion of the lipid II ...
Gene Name
mrsA
Uniprot ID
P43683
Uniprot Name
Lantibiotic mersacidin
Molecular Weight
7228.065 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52