1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea

• ChemBase ID: 5655
• Molecular Formular: C18H24ClN3O2S
• Molecular Mass: 381.92006
• Monoisotopic Mass: 381.1277757
• SMILES: Clc1c(C)ccc(NC(=O)NCCSCc2oc(cc2)CN(C)C)c1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
• InChIKey: WEYNBWVKOYCCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
• Synonyms: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

Database IDs

• PubChem SID: 99444498; 160969082
• PubChem CID: 5082818

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8646465
• LogD (pH = 7.4): 2.6349368
• Log P: 3.3973541
• Molar Refractivity: 107.0932 cm^3
• Polarizability: 40.23389 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.23
• Solubility (Water): 2.23e-02 g/l

DETAILS

DrugBank - DB08027

Drug information: experimental