1-(4-chlorophenyl)-3-[2-(tribromo-1H-pyrazol-1-yl)ethyl]thiourea

• ChemBase ID: 79039
• Molecular Formular: C12H10Br3ClN4S
• Molecular Mass: 517.4646
• Monoisotopic Mass: 513.78648102
• SMILES: n1(c(c(c(n1)Br)Br)Br)CCNC(=S)Nc1ccc(cc1)Cl
• Canonical SMILES: S=C(Nc1ccc(cc1)Cl)NCCn1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C12H10Br3ClN4S/c13-9-10(14)19-20(11(9)15)6-5-17-12(21)18-8-3-1-7(16)2-4-8/h1-4H,5-6H2,(H2,17,18,21)
• InChIKey: CYZFFZKUHVQVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[2-(tribromo-1H-pyrazol-1-yl)ethyl]thiourea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[2-(tribromopyrazol-1-yl)ethyl]thiourea
• Synonyms: N-(4-chlorophenyl)-N'-[2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethyl]thiourea

Database IDs

• MDL Number: MFCD00117498
• PubChem SID: 162043802
• PubChem CID: 2774614

CALCULATED PROPERTIES

• Acid pKa: 9.431606
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.036668
• LogD (pH = 7.4): 5.0328984
• Log P: 5.0367174
• Molar Refractivity: 113.7751 cm^3
• Polarizability: 38.76251 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false