5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione

C10H11ClN2S — CID 130526588

IUPAC5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2ccc(Cl)c(C)c21
InChIInChI=1S/C10H11ClN2S/c1-3-13-9-6(2)7(11)4-5-8(9)12-10(13)14/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyOWZYTYPHFQTSQJ-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.68
Rot. Bonds1

About 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione

5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione (PubChem CID 130526588) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione
PubChem CID130526588
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2ccc(Cl)c(C)c21
InChIInChI=1S/C10H11ClN2S/c1-3-13-9-6(2)7(11)4-5-8(9)12-10(13)14/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyOWZYTYPHFQTSQJ-UHFFFAOYSA-N
XLogP3.68
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.68
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

5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione
CID 112741014
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588843
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
7-chloro-1-propyl-3H-imidazo[4,5-c]pyridine-2-thione
CID 130520524
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione (CID 130526588) is 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione is CCn1c(=S)[nH]c2ccc(Cl)c(C)c21.
What is the InChIKey of 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is OWZYTYPHFQTSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c1-3-13-9-6(2)7(11)4-5-8(9)12-10(13)14/h4-5H,3H2,1-2H3,(H,12,14).
What are the key properties of 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione?
5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 226.73 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 130526588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).