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

C13H17ClN2S — CID 106328854

IUPAC6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-4-13(3,5-2)16-11-7-6-9(14)8-10(11)15-12(16)17/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyZOFMDTNFMQUPJF-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.89
Rot. Bonds3

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

6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 106328854) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID106328854
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-4-13(3,5-2)16-11-7-6-9(14)8-10(11)15-12(16)17/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyZOFMDTNFMQUPJF-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
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-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328844
6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106328875
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
3-tert-butyl-6-chloro-1H-benzimidazol-2-one
CID 117207566
6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
CID 65038884
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione (CID 106328854) is 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(C)(CC)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is ZOFMDTNFMQUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-4-13(3,5-2)16-11-7-6-9(14)8-10(11)15-12(16)17/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione?
6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).