1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

C18H20F3N3OS — CID 46916816

IUPAC1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(C(F)(F)F)c2)C2CCSCC2)c1
InChIInChI=1S/C18H20F3N3OS/c1-23-11-16(22-12-23)17(25)24(15-5-7-26-8-6-15)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11-12,15H,5-8,10H2,1H3
InChIKeyNBQFGTMWUPOQRW-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.98
Rot. Bonds4

About 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 46916816) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
PubChem CID46916816
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(C(F)(F)F)c2)C2CCSCC2)c1
InChIInChI=1S/C18H20F3N3OS/c1-23-11-16(22-12-23)17(25)24(15-5-7-26-8-6-15)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11-12,15H,5-8,10H2,1H3
InChIKeyNBQFGTMWUPOQRW-UHFFFAOYSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
1-methyl-N-[(3-methylphenyl)methyl]-N-(oxan-4-yl)imidazole-4-carboxamide
CID 158964319
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 70306979
N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentyl-1-methylimidazole-4-carboxamide
CID 66888537
1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 107972641
N-cyclobutyl-N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944292
N-cyclobutyl-N-[[4-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944388
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxyphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 46231013
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
CID 24989208
N-cyclobutyl-N-[[2-(4-fluoro-3-hydroxyphenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 86690499
N-pyrrolidin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 11210227

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (CID 46916816) is 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2cccc(C(F)(F)F)c2)C2CCSCC2)c1.
What is the InChIKey of 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is NBQFGTMWUPOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-23-11-16(22-12-23)17(25)24(15-5-7-26-8-6-15)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11-12,15H,5-8,10H2,1H3.
What are the key properties of 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46916816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).