6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione

C13H17ClN2S — CID 43659542

IUPAC6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CC(C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-8(2)6-9(3)16-12-5-4-10(14)7-11(12)15-13(16)17/h4-5,7-9H,6H2,1-3H3,(H,15,17)
InChIKeyQWVNXQGCIJAVEW-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.96
Rot. Bonds3

About 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione

6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 43659542) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID43659542
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CC(C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-8(2)6-9(3)16-12-5-4-10(14)7-11(12)15-13(16)17/h4-5,7-9H,6H2,1-3H3,(H,15,17)
InChIKeyQWVNXQGCIJAVEW-UHFFFAOYSA-N
XLogP4.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43660979
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566
1-(4-methylpentan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295466
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-iodo-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66080342
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117745

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione (CID 43659542) is 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione is CC(C)CC(C)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is QWVNXQGCIJAVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-8(2)6-9(3)16-12-5-4-10(14)7-11(12)15-13(16)17/h4-5,7-9H,6H2,1-3H3,(H,15,17).
What are the key properties of 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione?
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).