[(E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}amino]thiourea

• ChemBase ID: 180753
• Molecular Formular: C14H23N3S
• Molecular Mass: 265.41752
• Monoisotopic Mass: 265.16126875
• SMILES: C1(=C(CCC1C(=C)C)C)CC/C(=N/NC(=S)N)/C
• Canonical SMILES: NC(=S)N/N=C(/CCC1=C(C)CCC1C(=C)C)\C
• InChI: InChI=1S/C14H23N3S/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)16-17-14(15)18/h12H,1,5-8H2,2-4H3,(H3,15,17,18)/b16-11+
• InChIKey: ISMFOFPPTYAXPU-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}amino]thiourea
• IUPAC Traditional name: (E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}aminothiourea

Database IDs

• PubChem SID: 164236663
• PubChem CID: 5339082

CALCULATED PROPERTIES

• Acid pKa: 11.73958
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8953228
• LogD (pH = 7.4): 2.8966446
• Log P: 2.8966625
• Molar Refractivity: 82.1704 cm^3
• Polarizability: 31.774849 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (~3:1)
• Classification: Derivatives & analogs of Natural Compounds