1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine

• ChemBase ID: 4913
• Molecular Formular: C10H11F3N4S
• Molecular Mass: 276.2813496
• Monoisotopic Mass: 276.06565203
• SMILES: N=C(N)NC(=N)SCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
• InChIKey: DWJNPCRXBNWCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
• IUPAC Traditional name: 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
• Synonyms: 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE

Database IDs

• PubChem SID: 160968345; 99443733
• PubChem CID: 9543472

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.6600256
• LogD (pH = 7.4): 0.06584505
• Log P: 2.6908283
• Molar Refractivity: 86.3294 cm^3
• Polarizability: 23.831533 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -4.09
• Solubility (Water): 2.26e-02 g/l

DETAILS

DrugBank - DB07262

Drug information: experimental