(E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide

• ChemBase ID: 2688
• Molecular Formular: C18H38N4S2
• Molecular Mass: 374.65112
• Monoisotopic Mass: 374.25378924
• SMILES: CS/C(=N/CCCCCCCCCCCCCC/N=C(\N)/SC)/N
• Canonical SMILES: CS/C(=N/CCCCCCCCCCCCCC/N=C(/SC)\N)/N
• InChI: InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
• InChIKey: IOKDMHHZKWLWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide
• IUPAC Traditional name: (E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}methylsulfanylmethanimidamide
• Synonyms: N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

Database IDs

• PubChem SID: 46505712; 160966137
• PubChem CID: 11740154

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.313316
• LogD (pH = 7.4): 2.1565144
• Log P: 6.125757
• Molar Refractivity: 112.4732 cm^3
• Polarizability: 43.785744 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.85
• LOG S: -6.09
• Solubility (Water): 3.07e-04 g/l

DETAILS

DrugBank - DB02979

Drug information: experimental