2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H12N4S3 — CID 47772457

IUPAC2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(CSc2nc3ccccc3n2C)s1
InChIInChI=1S/C12H12N4S3/c1-16-9-6-4-3-5-8(9)13-11(16)18-7-10-14-15-12(17-2)19-10/h3-6H,7H2,1-2H3
InChIKeyYJRUVGITPNTJSN-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.44
Rot. Bonds4

About 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 47772457) has the molecular formula C12H12N4S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID47772457
Molecular FormulaC12H12N4S3
Molecular Weight308.46 g/mol
Exact Mass308.02
IUPAC Name2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(CSc2nc3ccccc3n2C)s1
InChIInChI=1S/C12H12N4S3/c1-16-9-6-4-3-5-8(9)13-11(16)18-7-10-14-15-12(17-2)19-10/h3-6H,7H2,1-2H3
InChIKeyYJRUVGITPNTJSN-UHFFFAOYSA-N
XLogP3.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
2-(disulfanyl)-1-methylbenzimidazole
CID 123710496
2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide
CID 21203591
5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 47146324
2-(1-methylbenzimidazol-2-yl)sulfanylacetaldehyde;2-methylpropane
CID 143284322
2-methylsulfanyl-5-(methylsulfanylmethyl)-1,3,4-thiadiazole
CID 89302858
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
2-[(6-chloropyridazin-3-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 75417746
2-(furan-2-yl)-5-methyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,3-oxazole
CID 60611530
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 47772457) is 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(CSc2nc3ccccc3n2C)s1.
What is the InChIKey of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is YJRUVGITPNTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S3/c1-16-9-6-4-3-5-8(9)13-11(16)18-7-10-14-15-12(17-2)19-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 308.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).