[4-(dimethylamino)phenyl]thiourea

• ChemBase ID: 52106
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: N(C(=S)N)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)NC(=S)N)C
• InChI: InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)
• InChIKey: IETJMRDFWVXWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)phenyl]thiourea
• IUPAC Traditional name: 4-(dimethylamino)phenylthiourea
• Synonyms: 1-[4-(Dimethylamino)phenyl]-2-thiourea

Database IDs

• CAS Number: 22283-43-8
• MDL Number: MFCD00041184
• PubChem SID: 162056869
• PubChem CID: 2758514

CALCULATED PROPERTIES

• Acid pKa: 9.65841
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8029329
• LogD (pH = 7.4): 1.872062
• Log P: 1.8753241
• Molar Refractivity: 62.0172 cm^3
• Polarizability: 22.708694 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false