2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

C20H17N3S2 — CID 54362469

IUPAC2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESc1ccc(CSc2ccnc(CSc3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C20H17N3S2/c1-2-6-15(7-3-1)13-24-17-10-11-21-16(12-17)14-25-20-22-18-8-4-5-9-19(18)23-20/h1-12H,13-14H2,(H,22,23)
InChIKeyUNLLYTWWKOGAHE-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.54
Rot. Bonds6

About 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 54362469) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID54362469
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC Name2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESc1ccc(CSc2ccnc(CSc3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C20H17N3S2/c1-2-6-15(7-3-1)13-24-17-10-11-21-16(12-17)14-25-20-22-18-8-4-5-9-19(18)23-20/h1-12H,13-14H2,(H,22,23)
InChIKeyUNLLYTWWKOGAHE-UHFFFAOYSA-N
XLogP5.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 19962988
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 142854155
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline
CID 19075129
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
CID 31710146
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 54362469) is 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is c1ccc(CSc2ccnc(CSc3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is UNLLYTWWKOGAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S2/c1-2-6-15(7-3-1)13-24-17-10-11-21-16(12-17)14-25-20-22-18-8-4-5-9-19(18)23-20/h1-12H,13-14H2,(H,22,23).
What are the key properties of 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 363.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 54362469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).