2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine

C25H24FN3O2S — CID 118586298

IUPAC2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3ccccc3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3
InChIKeyFSKBDQOKJRCKGZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.09
Rot. Bonds8

About 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine

2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine (PubChem CID 118586298) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
PubChem CID118586298
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3ccccc3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3
InChIKeyFSKBDQOKJRCKGZ-UHFFFAOYSA-N
XLogP6.09
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine (CID 118586298) is 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3ccccc3)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The InChIKey is FSKBDQOKJRCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine has a molecular weight of 449.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118586298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).