N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 5143
• Molecular Formular: C12H16N6OS2
• Molecular Mass: 324.42504
• Monoisotopic Mass: 324.08270116
• SMILES: c1scnc1c1scc(C(=O)NCCCCNC(=N)N)n1
• Canonical SMILES: NC(=N)NCCCCNC(=O)c1csc(n1)c1cscn1
• InChI: InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
• InChIKey: VSIFMASDYAMOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide

Database IDs

• PubChem SID: 160968573; 99443970
• PubChem CID: 24856354

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620258
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8072451
• LogD (pH = 7.4): -1.8042743
• Log P: 0.6081865
• Molar Refractivity: 102.9819 cm^3
• Polarizability: 31.339237 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.43
• LOG S: -3.29
• Solubility (Water): 1.65e-01 g/l

DETAILS

DrugBank - DB07499

Drug information: experimental