6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione

C11H13ClN2S — CID 4961793

IUPAC6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione
SMILESCC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2S/c1-7(2)6-14-10-4-3-8(12)5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyQSEPLPNAUQAMQQ-UHFFFAOYSA-N
MW240.76 g/mol
LogP4.01
Rot. Bonds2

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

6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione (PubChem CID 4961793) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione
PubChem CID4961793
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione
SMILESCC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2S/c1-7(2)6-14-10-4-3-8(12)5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyQSEPLPNAUQAMQQ-UHFFFAOYSA-N
XLogP4.01
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 54.01
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 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione (CID 4961793) is 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione is CC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is QSEPLPNAUQAMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-7(2)6-14-10-4-3-8(12)5-9(10)13-11(14)15/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 240.76 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 4961793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).