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

C15H13ClN2O2S — CID 43659381

IUPAC6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C15H13ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21)
InChIKeyRWIYRNYPQIVROG-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.36
Rot. Bonds3

About 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione

6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 43659381) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID43659381
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C15H13ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21)
InChIKeyRWIYRNYPQIVROG-UHFFFAOYSA-N
XLogP4.36
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione (CID 43659381) is 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione is COc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is RWIYRNYPQIVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21).
What are the key properties of 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione?
6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 320.80 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).