[2-(propan-2-yl)phenyl]thiourea

• ChemBase ID: 83935
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(c1ccccc1C(C)C)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccccc1C(C)C
• InChI: InChI=1S/C10H14N2S/c1-7(2)8-5-3-4-6-9(8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
• InChIKey: FUKKXMVIGCLNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 2-isopropylphenylthiourea
• Synonyms: N-(2-isopropylphenyl)thiourea; [2-(propan-2-yl)phenyl]thiourea

Database IDs

• MDL Number: MFCD00060436
• PubChem SID: 162071051
• PubChem CID: 2759507

CALCULATED PROPERTIES

• Acid pKa: 9.4350195
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0122414
• LogD (pH = 7.4): 3.008501
• Log P: 3.0122893
• Molar Refractivity: 61.7794 cm^3
• Polarizability: 23.355583 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%