7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione

C12H15ClN2S — CID 104836127

IUPAC7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
SMILESCCCC(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C12H15ClN2S/c1-3-5-8(2)15-10-7-4-6-9(13)11(10)14-12(15)16/h4,6-8H,3,5H2,1-2H3,(H,14,16)
InChIKeyZMFUXYBBKJUMSX-UHFFFAOYSA-N
MW254.79 g/mol
LogP4.71
Rot. Bonds3

About 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione

7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione (PubChem CID 104836127) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
PubChem CID104836127
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
SMILESCCCC(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C12H15ClN2S/c1-3-5-8(2)15-10-7-4-6-9(13)11(10)14-12(15)16/h4,6-8H,3,5H2,1-2H3,(H,14,16)
InChIKeyZMFUXYBBKJUMSX-UHFFFAOYSA-N
XLogP4.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 54.71
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 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione (CID 104836127) is 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione is CCCC(C)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is ZMFUXYBBKJUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-3-5-8(2)15-10-7-4-6-9(13)11(10)14-12(15)16/h4,6-8H,3,5H2,1-2H3,(H,14,16).
What are the key properties of 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione?
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 254.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).