2-[4-(1,2,3-thiadiazol-4-yl)phenyl]ethanethioamide

• ChemBase ID: 85963
• Molecular Formular: C10H9N3S2
• Molecular Mass: 235.32856
• Monoisotopic Mass: 235.0237893
• SMILES: n1nscc1c1ccc(cc1)CC(=S)N
• Canonical SMILES: NC(=S)Cc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C10H9N3S2/c11-10(14)5-7-1-3-8(4-2-7)9-6-15-13-12-9/h1-4,6H,5H2,(H2,11,14)
• InChIKey: FFXNUUZEYJHLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3-thiadiazol-4-yl)phenyl]ethanethioamide
• IUPAC Traditional name: 2-[4-(1,2,3-thiadiazol-4-yl)phenyl]ethanethioamide
• Synonyms: 2-[4-(1,2,3-Thiadiazol-4-yl)phenyl]ethanethioamide; 4-[4-(2-Amino-2-thioxoethyl)phenyl]-1,2,3-thiadiazole; 2-[4-(1,2,3-Thiadiazol-4-yl)phenyl]thioacetamide

Database IDs

• CAS Number: 254429-83-9
• MDL Number: MFCD01934441
• PubChem SID: 162073079
• PubChem CID: 2739451

CALCULATED PROPERTIES

• Acid pKa: 12.572099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3152933
• LogD (pH = 7.4): 2.3152964
• Log P: 2.3157344
• Molar Refractivity: 66.2409 cm^3
• Polarizability: 26.465408 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-174°C

Safety Information

• Storage Warning: Harmful/Toxic