3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione

C16H16N2OS — CID 43660308

IUPAC3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCCOc1ccc(-n2c(=S)[nH]c3cc(C)ccc32)cc1
InChIInChI=1S/C16H16N2OS/c1-3-19-13-7-5-12(6-8-13)18-15-9-4-11(2)10-14(15)17-16(18)20/h4-10H,3H2,1-2H3,(H,17,20)
InChIKeyNGYRIJVZUONYQI-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.40
Rot. Bonds3

About 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione

3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 43660308) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID43660308
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCCOc1ccc(-n2c(=S)[nH]c3cc(C)ccc32)cc1
InChIInChI=1S/C16H16N2OS/c1-3-19-13-7-5-12(6-8-13)18-15-9-4-11(2)10-14(15)17-16(18)20/h4-10H,3H2,1-2H3,(H,17,20)
InChIKeyNGYRIJVZUONYQI-UHFFFAOYSA-N
XLogP4.40
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737431
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione
CID 66350639
6-ethoxy-3-methyl-1H-benzimidazole-2-thione
CID 760266
3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-1H-benzimidazole-2-thione
CID 43660484
3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 107575787
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione (CID 43660308) is 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione is CCOc1ccc(-n2c(=S)[nH]c3cc(C)ccc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is NGYRIJVZUONYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-3-19-13-7-5-12(6-8-13)18-15-9-4-11(2)10-14(15)17-16(18)20/h4-10H,3H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 284.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).