2-(2H-azirin-2-yl)ethyl carbamimidothioate

C5H9N3S — CID 126757459

IUPAC2-(2H-azirin-2-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1C=N1
InChIInChI=1S/C5H9N3S/c6-5(7)9-2-1-4-3-8-4/h3-4H,1-2H2,(H3,6,7)
InChIKeyDPKAPSCMTUJHCW-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.46
Rot. Bonds3

About 2-(2H-azirin-2-yl)ethyl carbamimidothioate

2-(2H-azirin-2-yl)ethyl carbamimidothioate (PubChem CID 126757459) has the molecular formula C5H9N3S and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-(2H-azirin-2-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(2H-azirin-2-yl)ethyl carbamimidothioate
PubChem CID126757459
Molecular FormulaC5H9N3S
Molecular Weight143.21 g/mol
Exact Mass143.05
IUPAC Name2-(2H-azirin-2-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1C=N1
InChIInChI=1S/C5H9N3S/c6-5(7)9-2-1-4-3-8-4/h3-4H,1-2H2,(H3,6,7)
InChIKeyDPKAPSCMTUJHCW-UHFFFAOYSA-N
XLogP0.46
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(2H-azirin-2-yl)ethyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-[7-(2-carbamimidoylsulfanylethyl)cyclododecyl]ethyl carbamimidothioate
CID 170227665
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
6-hydroxyhexyl carbamimidothioate
CID 15370310
2-aminoethyl carbamimidothioate;perchloric acid
CID 3047514
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-methylsulfonylethyl carbamimidothioate
CID 3799956
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447

Frequently Asked Questions

What is the IUPAC name of 2-(2H-azirin-2-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(2H-azirin-2-yl)ethyl carbamimidothioate (CID 126757459) is 2-(2H-azirin-2-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(2H-azirin-2-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(2H-azirin-2-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCC1C=N1.
What is the InChIKey of 2-(2H-azirin-2-yl)ethyl carbamimidothioate?
The InChIKey is DPKAPSCMTUJHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c6-5(7)9-2-1-4-3-8-4/h3-4H,1-2H2,(H3,6,7).
What are the key properties of 2-(2H-azirin-2-yl)ethyl carbamimidothioate?
2-(2H-azirin-2-yl)ethyl carbamimidothioate has a molecular weight of 143.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-azirin-2-yl)ethyl carbamimidothioate is sourced from PubChem (CID 126757459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).