2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole

C18H18F3N3S3 — CID 118616189

IUPAC2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole
SMILESCCSc1ccc(SCC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C18H18F3N3S3/c1-4-25-14-8-9-15(26-5-2)23-16(14)17-22-12-10-11(27-18(19,20)21)6-7-13(12)24(17)3/h6-10H,4-5H2,1-3H3
InChIKeyWLUCOMQGBVLLOT-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.47
Rot. Bonds6

About 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole

2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole (PubChem CID 118616189) has the molecular formula C18H18F3N3S3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole.

Molecular Properties

Compound Name2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole
PubChem CID118616189
Molecular FormulaC18H18F3N3S3
Molecular Weight429.56 g/mol
Exact Mass429.06
IUPAC Name2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole
SMILESCCSc1ccc(SCC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C18H18F3N3S3/c1-4-25-14-8-9-15(26-5-2)23-16(14)17-22-12-10-11(27-18(19,20)21)6-7-13(12)24(17)3/h6-10H,4-5H2,1-3H3
InChIKeyWLUCOMQGBVLLOT-UHFFFAOYSA-N
XLogP6.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-2,5-dicarboxylic acid
CID 175444668
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridine
CID 138497914
6-[(E)-ethoxyiminomethyl]-N,N-dimethyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 169003699
methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 170365323
2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430886
6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 126574535
5-ethylsulfanyl-2-iodo-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol
CID 147995964
2-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-4-iodo-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135289905
1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272296
6-ethylsulfanyl-N-[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
CID 142513317
1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 142548124
6-[3,4-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 135299001

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole?
The IUPAC name of 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole (CID 118616189) is 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole.
What is the SMILES notation for 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole?
The canonical SMILES for 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole is CCSc1ccc(SCC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole?
The InChIKey is WLUCOMQGBVLLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S3/c1-4-25-14-8-9-15(26-5-2)23-16(14)17-22-12-10-11(27-18(19,20)21)6-7-13(12)24(17)3/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole?
2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole has a molecular weight of 429.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole is sourced from PubChem (CID 118616189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).