2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide

C18H19N3O2S — CID 39158035

IUPAC2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide
SMILESCOc1cc2nc(-c3ccc(C)cc3)n(CC(N)=S)c2cc1OC
InChIInChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)18-20-13-8-15(22-2)16(23-3)9-14(13)21(18)10-17(19)24/h4-9H,10H2,1-3H3,(H2,19,24)
InChIKeyWNMMACIQVGIUDT-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.32
Rot. Bonds5

About 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide

2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide (PubChem CID 39158035) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide
PubChem CID39158035
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide
SMILESCOc1cc2nc(-c3ccc(C)cc3)n(CC(N)=S)c2cc1OC
InChIInChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)18-20-13-8-15(22-2)16(23-3)9-14(13)21(18)10-17(19)24/h4-9H,10H2,1-3H3,(H2,19,24)
InChIKeyWNMMACIQVGIUDT-UHFFFAOYSA-N
XLogP3.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]propan-1-ol
CID 82149581
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
2-(5,6-dimethoxy-2-phenylbenzimidazol-1-yl)ethanamine
CID 82145483
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748514
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)ethanethioamide
CID 82149925
2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide
CID 39151422
2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
CID 83008544
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide?
The IUPAC name of 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide (CID 39158035) is 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide is COc1cc2nc(-c3ccc(C)cc3)n(CC(N)=S)c2cc1OC.
What is the InChIKey of 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide?
The InChIKey is WNMMACIQVGIUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)18-20-13-8-15(22-2)16(23-3)9-14(13)21(18)10-17(19)24/h4-9H,10H2,1-3H3,(H2,19,24).
What are the key properties of 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide?
2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide has a molecular weight of 341.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide is sourced from PubChem (CID 39158035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).