4-(2-methyl-1,3-thiazol-4-yl)benzene-1-carbothioamide

• ChemBase ID: 298519
• Molecular Formular: C11H10N2S2
• Molecular Mass: 234.3405
• Monoisotopic Mass: 234.02854033
• SMILES: Cc1nc(cs1)c1ccc(cc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H10N2S2/c1-7-13-10(6-15-7)8-2-4-9(5-3-8)11(12)14/h2-6H,1H3,(H2,12,14)
• InChIKey: JKTLVEXJTGKQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzenecarbothioamide
• Synonyms: 4-(2-Methyl-4-thiazolyl)thiobenzamide; 4-(2-甲基-4-噻唑基)硫代苯胺

Database IDs

• MDL Number: MFCD20265189
• PubChem SID: 180684050
• PubChem CID: 73995654

CALCULATED PROPERTIES

• Acid pKa: 12.245795
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5282207
• LogD (pH = 7.4): 2.5286884
• Log P: 2.528689
• Molar Refractivity: 67.5406 cm^3
• Polarizability: 27.039518 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%