3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide

C13H12F3N3OS — CID 47045716

IUPAC3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3OS/c1-21-12-17-5-6-19(12)10-4-2-3-9(7-10)11(20)18-8-13(14,15)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyRAPOWWPYNLGVSS-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.89
Rot. Bonds4

About 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide

3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 47045716) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID47045716
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3OS/c1-21-12-17-5-6-19(12)10-4-2-3-9(7-10)11(20)18-8-13(14,15)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyRAPOWWPYNLGVSS-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 87037186
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931176
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 22224839
N-(1-hydroxypentan-3-yl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 109479308
N-(2-hydroxyethyl)-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 110895206
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55765112
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18161587
2-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 55771473
N-(6-methoxy-3-pyridinyl)-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 48735281

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide (CID 47045716) is 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide is CSc1nccn1-c1cccc(C(=O)NCC(F)(F)F)c1.
What is the InChIKey of 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RAPOWWPYNLGVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-21-12-17-5-6-19(12)10-4-2-3-9(7-10)11(20)18-8-13(14,15)16/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide?
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 315.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 47045716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).