3,3-dimethyl-1-(4-methylphenyl)thiourea

• ChemBase ID: 108420
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: CN(C)C(=S)Nc1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)NC(=S)N(C)C
• InChI: InChI=1S/C10H14N2S/c1-8-4-6-9(7-5-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)
• InChIKey: NVFPKSLOJQQWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(4-methylphenyl)thiourea
• IUPAC Traditional name: 3,3-dimethyl-1-(4-methylphenyl)thiourea
• Synonyms: N,N-DIMETHYL-N'-(P-TOLY)THIOUREA

Database IDs

• CAS Number: 2741-13-1
• PubChem SID: 162094142
• PubChem CID: 708394

CALCULATED PROPERTIES

• Acid pKa: 9.545107
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7280166
• LogD (pH = 7.4): 2.7251103
• Log P: 2.7280538
• Molar Refractivity: 62.4232 cm^3
• Polarizability: 23.357279 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207295

MP Biomedicals Rare Chemical collection