[(2-amino-1,3-thiazol-5-yl)sulfanyl]formonitrile

• ChemBase ID: 13916
• Molecular Formular: C4H3N3S2
• Molecular Mass: 157.21672
• Monoisotopic Mass: 156.97683911
• SMILES: c1(sc(nc1)N)SC#N
• Canonical SMILES: Nc1ncc(s1)SC#N
• InChI: InChI=1S/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7)
• InChIKey: HUMARXMRTXDPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-amino-1,3-thiazol-5-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(2-amino-1,3-thiazol-5-yl)sulfanyl]formonitrile
• Synonyms: 5-Thiocyanato-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00727980
• PubChem SID: 160977223
• PubChem CID: 3109677

CALCULATED PROPERTIES

• Acid pKa: 15.982367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94469357
• LogD (pH = 7.4): 0.9506814
• Log P: 0.95075834
• Molar Refractivity: 38.4654 cm^3
• Polarizability: 14.098224 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false