4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbothioamide

• ChemBase ID: 265494
• Molecular Formular: C7H9N3S3
• Molecular Mass: 231.36146
• Monoisotopic Mass: 230.9958603
• SMILES: c1(c(n(c(=S)s1)CC=C)N)C(=S)N
• Canonical SMILES: Nc1c(sc(=S)n1CC=C)C(=S)N
• InChI: InChI=1S/C7H9N3S3/c1-2-3-10-5(8)4(6(9)11)13-7(10)12/h2H,1,3,8H2,(H2,9,11)
• InChIKey: AKJRCBQXRLLJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbothioamide
• IUPAC Traditional name: 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazole-5-carbothioamide
• Synonyms: 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbothioamide

Database IDs

• MDL Number: MFCD03508107
• PubChem SID: 164321404
• PubChem CID: 15130194

CALCULATED PROPERTIES

• Acid pKa: 11.520604
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4966503
• LogD (pH = 7.4): 1.4968907
• Log P: 1.496864
• Molar Refractivity: 76.9428 cm^3
• Polarizability: 25.809551 Å^3
• Polar Surface Area: 55.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%