4-(1,2,3-thiadiazol-4-yl)benzene-1-carbothioamide

• ChemBase ID: 85951
• Molecular Formular: C9H7N3S2
• Molecular Mass: 221.30198
• Monoisotopic Mass: 221.00813924
• SMILES: n1nc(cs1)c1ccc(cc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H7N3S2/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H,(H2,10,13)
• InChIKey: CAKITRYMTNXHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzenecarbothioamide
• Synonyms: 4-(1,2,3-thiadiazol-4-yl)benzene-1-carbothioamide

Database IDs

• CAS Number: 175205-52-4
• MDL Number: MFCD00085169
• PubChem SID: 162073067
• PubChem CID: 2739333

CALCULATED PROPERTIES

• Acid pKa: 12.125322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3355687
• LogD (pH = 7.4): 2.3355763
• Log P: 2.335569
• Molar Refractivity: 62.1895 cm^3
• Polarizability: 24.41347 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true