6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione

C12H13ClN2S — CID 63547113

IUPAC6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC1n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2S/c1-12(2)6-10(12)15-9-4-3-7(13)5-8(9)14-11(15)16/h3-5,10H,6H2,1-2H3,(H,14,16)
InChIKeyZOLFMQMVNVKLOU-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.32
Rot. Bonds1

About 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione

6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 63547113) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID63547113
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC1n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2S/c1-12(2)6-10(12)15-9-4-3-7(13)5-8(9)14-11(15)16/h3-5,10H,6H2,1-2H3,(H,14,16)
InChIKeyZOLFMQMVNVKLOU-UHFFFAOYSA-N
XLogP4.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.32
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-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79870100
6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 79870990
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43659275
4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63546935
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
CID 103967476
3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
CID 83028501
5-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 113316105
6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328854
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione (CID 63547113) is 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione is CC1(C)CC1n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is ZOLFMQMVNVKLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-12(2)6-10(12)15-9-4-3-7(13)5-8(9)14-11(15)16/h3-5,10H,6H2,1-2H3,(H,14,16).
What are the key properties of 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione has a molecular weight of 252.77 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).