(Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea

• ChemBase ID: 4595
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c1cc(c(cc1)C/N=N\C(=S)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccccc1C/N=N\C(=S)N
• InChI: InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
• InChIKey: KAASZVAHBVMHCO-NXVVXOECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea
• IUPAC Traditional name: (Z)-{[2-(4-methylpiperazin-1-yl)phenyl]methyl}iminothiourea
• Synonyms: (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

Database IDs

• PubChem SID: 99443412; 160968027
• PubChem CID: 42608445

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50140077
• LogD (pH = 7.4): 1.2215815
• Log P: 1.7442329
• Molar Refractivity: 83.0215 cm^3
• Polarizability: 31.442791 Å^3
• Polar Surface Area: 57.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.44
• LOG S: -3.37
• Solubility (Water): 1.18e-01 g/l

DETAILS

DrugBank - DB06941

Drug information: experimental