3-amino-1-[(4-methoxyphenyl)methyl]thiourea

• ChemBase ID: 52136
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: NNC(=S)NCc1ccc(cc1)OC
• Canonical SMILES: NNC(=S)NCc1ccc(cc1)OC
• InChI: InChI=1S/C9H13N3OS/c1-13-8-4-2-7(3-5-8)6-11-9(14)12-10/h2-5H,6,10H2,1H3,(H2,11,12,14)
• InChIKey: RJYHJXVBSQAYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-methoxyphenyl)methyl]thiourea
• IUPAC Traditional name: 3-amino-1-[(4-methoxyphenyl)methyl]thiourea
• Synonyms: 4-(4-Methoxybenzyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 16735-76-5
• MDL Number: MFCD00060591
• PubChem SID: 162056899
• PubChem CID: 712130

CALCULATED PROPERTIES

• Acid pKa: 13.88444
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0104444
• LogD (pH = 7.4): 1.0199157
• Log P: 1.0200379
• Molar Refractivity: 61.5901 cm^3
• Polarizability: 23.663538 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false