[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

• ChemBase ID: 3547
• Molecular Formular: C12H18N4S2
• Molecular Mass: 282.42812
• Monoisotopic Mass: 282.0972886
• SMILES: C(Cc1cc(ccc1)CCSC(=N)N)SC(=N)N
• Canonical SMILES: NC(=N)SCCc1cccc(c1)CCSC(=N)N
• InChI: InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
• InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide
• Synonyms: S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

Database IDs

• PubChem SID: 46506476; 160966986
• PubChem CID: 1331

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: 31.117144 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -4.14
• Solubility (Water): 2.07e-02 g/l

DETAILS

DrugBank - DB03910

Drug information: experimental