3-amino-1-[2-(4-chlorophenyl)ethyl]thiourea

• ChemBase ID: 234223
• Molecular Formular: C9H12ClN3S
• Molecular Mass: 229.72968
• Monoisotopic Mass: 229.04404608
• SMILES: C(=S)(NN)NCCc1ccc(Cl)cc1
• Canonical SMILES: NNC(=S)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
• InChIKey: ZLRCVMRQYKDFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(4-chlorophenyl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(4-chlorophenyl)ethyl]thiourea
• Synonyms: N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD01313185
• PubChem SID: 164290133
• PubChem CID: 710107

CALCULATED PROPERTIES

• Acid pKa: 13.999535
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.0608065
• LogD (pH = 7.4): 2.0702927
• Log P: 2.070415
• Molar Refractivity: 64.6867 cm^3
• Polarizability: 24.847673 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%