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

• ChemBase ID: 12633
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c1(n(c(=N)sc1N)CC=C)C#N
• Canonical SMILES: Nc1sc(=N)n(c1C#N)CC=C
• InChI: InChI=1S/C7H8N4S/c1-2-3-11-5(4-8)6(9)12-7(11)10/h2,10H,1,3,9H2
• InChIKey: FCKSEFDXIKSQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 247571-52-4
• MDL Number: MFCD01625989
• PubChem SID: 160975940
• PubChem CID: 646524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8532967
• LogD (pH = 7.4): 0.9099715
• Log P: 0.9107445
• Molar Refractivity: 70.9881 cm^3
• Polarizability: 18.35978 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false