3-amino-1-(4-iodophenyl)thiourea

• ChemBase ID: 52468
• Molecular Formular: C7H8IN3S
• Molecular Mass: 293.12799
• Monoisotopic Mass: 292.94836627
• SMILES: NNC(=S)Nc1ccc(cc1)I
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)I
• InChI: InChI=1S/C7H8IN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: CCSJNFXUPWXVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-iodophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-iodophenyl)thiourea
• Synonyms: 4-(4-Iodophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 41401-36-9
• MDL Number: MFCD00060581
• PubChem SID: 162057231
• PubChem CID: 2759372

CALCULATED PROPERTIES

• Acid pKa: 9.506582
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.393381
• LogD (pH = 7.4): 2.3964534
• Log P: 2.399749
• Molar Refractivity: 65.4352 cm^3
• Polarizability: 24.38554 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false