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

• ChemBase ID: 52133
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(C(=S)N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=S)N)C
• InChI: InChI=1S/C10H14N2S/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
• InChIKey: HYJQJTWSGAJMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 4-isopropylphenylthiourea
• Synonyms: 1-(4-Isopropylphenyl)-2-thiourea; [4-(propan-2-yl)phenyl]thiourea

Database IDs

• CAS Number: 65259-91-8
• MDL Number: MFCD00060459
• PubChem SID: 162056896
• PubChem CID: 2759509

CALCULATED PROPERTIES

• Acid pKa: 9.62772
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0122585
• LogD (pH = 7.4): 3.0098543
• Log P: 3.0122893
• Molar Refractivity: 61.7794 cm^3
• Polarizability: 23.354559 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C
• Hydrophobicity(logP): 2.172

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%