5-[(5-carbamothioylthiophen-2-yl)sulfanyl]thiophene-2-carbothioamide

• ChemBase ID: 255102
• Molecular Formular: C10H8N2S5
• Molecular Mass: 316.50892
• Monoisotopic Mass: 315.92910327
• SMILES: c1(sc(C(=S)N)cc1)Sc1sc(C(=S)N)cc1
• Canonical SMILES: NC(=S)c1ccc(s1)Sc1ccc(s1)C(=S)N
• InChI: InChI=1S/C10H8N2S5/c11-9(13)5-1-3-7(15-5)17-8-4-2-6(16-8)10(12)14/h1-4H,(H2,11,13)(H2,12,14)
• InChIKey: ZPYRAXKLJYDCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-carbamothioylthiophen-2-yl)sulfanyl]thiophene-2-carbothioamide
• IUPAC Traditional name: 5-[(5-carbamothioylthiophen-2-yl)sulfanyl]thiophene-2-carbothioamide
• Synonyms: 5-{[5-(aminocarbonothioyl)thien-2-yl]thio}thiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD09971426
• PubChem SID: 164311012
• PubChem CID: 28819136

CALCULATED PROPERTIES

• Acid pKa: 14.447092
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.8007698
• LogD (pH = 7.4): 3.8007698
• Log P: 3.8007698
• Molar Refractivity: 84.9803 cm^3
• Polarizability: 32.727398 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.858

Product Information

• Purity: 95%