[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

• ChemBase ID: 1901
• Molecular Formular: C12H18N4S2
• Molecular Mass: 282.42812
• Monoisotopic Mass: 282.0972886
• SMILES: C(Cc1ccc(cc1)CCSC(=N)N)SC(=N)N
• Canonical SMILES: NC(=N)SCCc1ccc(cc1)CCSC(=N)N
• InChI: InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
• InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide
• Synonyms: S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

Database IDs

• PubChem SID: 160965356; 46504749
• PubChem CID: 1337

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1566784
• LogD (pH = 7.4): -2.0226214
• Log P: 2.6723878
• Molar Refractivity: 102.7342 cm^3
• Polarizability: 31.116861 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -4.14
• Solubility (Water): 2.03e-02 g/l

DETAILS

DrugBank - DB02141

Drug information: experimental