N-(4-carbamothioylphenyl)thiophene-2-carboxamide

• ChemBase ID: 254477
• Molecular Formular: C12H10N2OS2
• Molecular Mass: 262.3506
• Monoisotopic Mass: 262.02345495
• SMILES: C(=O)(c1sccc1)Nc1ccc(C(=S)N)cc1
• Canonical SMILES: O=C(c1cccs1)Nc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C12H10N2OS2/c13-11(16)8-3-5-9(6-4-8)14-12(15)10-2-1-7-17-10/h1-7H,(H2,13,16)(H,14,15)
• InChIKey: BJQFGXMVRCNVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamothioylphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(4-carbamothioylphenyl)thiophene-2-carboxamide
• Synonyms: N-[4-(aminocarbonothioyl)phenyl]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD09802195
• PubChem SID: 164310387
• PubChem CID: 25490831

CALCULATED PROPERTIES

• Acid pKa: 10.726682
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7185194
• LogD (pH = 7.4): 2.7183337
• Log P: 2.7185218
• Molar Refractivity: 75.5507 cm^3
• Polarizability: 27.807047 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%