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

• ChemBase ID: 265230
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: n1(c(=S)sc(c1N)C#N)CC=C
• Canonical SMILES: Nc1c(sc(=S)n1CC=C)C#N
• InChI: InChI=1S/C7H7N3S2/c1-2-3-10-6(9)5(4-8)12-7(10)11/h2H,1,3,9H2
• InChIKey: XEZSZCKVEZGVGM-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-carbonitrile
• IUPAC Traditional name: 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
• Synonyms: 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD09861267
• PubChem SID: 164321140
• PubChem CID: 47002357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6385487
• LogD (pH = 7.4): 1.6385524
• Log P: 1.6385525
• Molar Refractivity: 66.109 cm^3
• Polarizability: 21.07221 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%