3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea

• ChemBase ID: 79193
• Molecular Formular: C13H17ClN2O2S
• Molecular Mass: 300.80428
• Monoisotopic Mass: 300.06992647
• SMILES: N(C(=S)Nc1ccccc1OC)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)NC(=S)Nc1ccccc1OC)(C)C
• InChI: InChI=1S/C13H17ClN2O2S/c1-13(2,8-14)11(17)16-12(19)15-9-6-4-5-7-10(9)18-3/h4-7H,8H2,1-3H3,(H2,15,16,17,19)
• InChIKey: PMAGJGABBNTDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-(3-chloro-2,2-dimethylpropanoyl)-1-(2-methoxyphenyl)thiourea
• Synonyms: N-(3-chloro-2,2-dimethylpropanoyl)-N'-(2-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD00177845
• PubChem SID: 162043956
• PubChem CID: 2774820

CALCULATED PROPERTIES

• Acid pKa: 7.0777683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4608104
• LogD (pH = 7.4): 3.0232155
• Log P: 3.4715743
• Molar Refractivity: 82.1458 cm^3
• Polarizability: 31.499079 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true