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

C12H13ClN2S — CID 63546935

IUPAC4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2S/c1-12(2)6-9(12)15-10-7(13)4-3-5-8(10)14-11(15)16/h3-5,9H,6H2,1-2H3,(H,14,16)
InChIKeyLHJIUESBIKKXHA-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.32
Rot. Bonds1

About 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione

4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 63546935) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID63546935
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2S/c1-12(2)6-9(12)15-10-7(13)4-3-5-8(10)14-11(15)16/h3-5,9H,6H2,1-2H3,(H,14,16)
InChIKeyLHJIUESBIKKXHA-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione (CID 63546935) is 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione is CC1(C)CC1n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is LHJIUESBIKKXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-12(2)6-9(12)15-10-7(13)4-3-5-8(10)14-11(15)16/h3-5,9H,6H2,1-2H3,(H,14,16).
What are the key properties of 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione?
4-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 4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).