3-{[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino}-1-(oxolan-2-ylmethyl)thiourea

• ChemBase ID: 245339
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: C(=S)(N/N=C(/c1cc2c(OCO2)cc1)\C)NCC1OCCC1
• Canonical SMILES: S=C(N/N=C(/c1ccc2c(c1)OCO2)\C)NCC1CCCO1
• InChI: InChI=1S/C15H19N3O3S/c1-10(11-4-5-13-14(7-11)21-9-20-13)17-18-15(22)16-8-12-3-2-6-19-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H2,16,18,22)
• InChIKey: FFNHTARTRGTYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino}-1-(oxolan-2-ylmethyl)thiourea
• IUPAC Traditional name: 3-{[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino}-1-(oxolan-2-ylmethyl)thiourea
• Synonyms: 3-{[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino}-1-(oxolan-2-ylmethyl)thiourea

Database IDs

• MDL Number: MFCD07270770
• PubChem SID: 164301249
• PubChem CID: 42992657

CALCULATED PROPERTIES

• Acid pKa: 11.3129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7758214
• LogD (pH = 7.4): 1.7758791
• Log P: 1.7759281
• Molar Refractivity: 86.9697 cm^3
• Polarizability: 33.923946 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.974

Product Information

• Purity: 95%