1-cyclopentyl-3-(prop-2-en-1-yl)thiourea

• ChemBase ID: 110147
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: C=CCNC(=S)NC1CCCC1
• Canonical SMILES: C=CCNC(=S)NC1CCCC1
• InChI: InChI=1S/C9H16N2S/c1-2-7-10-9(12)11-8-5-3-4-6-8/h2,8H,1,3-7H2,(H2,10,11,12)
• InChIKey: WCMFTGVKMDTZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1-cyclopentyl-3-(prop-2-en-1-yl)thiourea
• Synonyms: N-ALLYL-N'-CYCLOPENTYLTHIOUREA

Database IDs

• CAS Number: 223754-95-8
• PubChem SID: 162096424
• PubChem CID: 19650416

CALCULATED PROPERTIES

• Acid pKa: 12.13968
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.059336
• LogD (pH = 7.4): 2.0593283
• Log P: 2.0593395
• Molar Refractivity: 56.5028 cm^3
• Polarizability: 22.066126 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213913

MP Biomedicals Rare Chemical collection