N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide

C17H18N4OS — CID 147046325

IUPACN-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide
SMILESCOc1ccncc1CC(=S)Nc1cccc2nc(C)n(C)c12
InChIInChI=1S/C17H18N4OS/c1-11-19-13-5-4-6-14(17(13)21(11)2)20-16(23)9-12-10-18-8-7-15(12)22-3/h4-8,10H,9H2,1-3H3,(H,20,23)
InChIKeyBALJQORNAUJIPH-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds4

About N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide

N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide (PubChem CID 147046325) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide.

Molecular Properties

Compound NameN-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide
PubChem CID147046325
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide
SMILESCOc1ccncc1CC(=S)Nc1cccc2nc(C)n(C)c12
InChIInChI=1S/C17H18N4OS/c1-11-19-13-5-4-6-14(17(13)21(11)2)20-16(23)9-12-10-18-8-7-15(12)22-3/h4-8,10H,9H2,1-3H3,(H,20,23)
InChIKeyBALJQORNAUJIPH-UHFFFAOYSA-N
XLogP3.27
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
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-(iodomethyl)-4-methoxypyridine
CID 130559780
1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea
CID 87944548
N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
CID 43229368
2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
CID 152802465
O-[2-(2,3-dimethylbenzimidazol-4-yl)ethyl]hydroxylamine
CID 117293702
isoquinolin-5-ylthiourea
CID 1480924
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]isoquinolin-5-amine
CID 142430528
7-methoxy-2-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 163275937
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]isoquinolin-5-amine
CID 115742879
N-[(2-chloro-6-methoxyphenyl)methyl]isoquinolin-5-amine
CID 115742878
ethane;4-methoxy-3-propylpyridine
CID 176962232
N-(3,4-dimethoxyphenyl)-2-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 110773200

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide?
The IUPAC name of N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide (CID 147046325) is N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide.
What is the SMILES notation for N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide?
The canonical SMILES for N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide is COc1ccncc1CC(=S)Nc1cccc2nc(C)n(C)c12.
What is the InChIKey of N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide?
The InChIKey is BALJQORNAUJIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-19-13-5-4-6-14(17(13)21(11)2)20-16(23)9-12-10-18-8-7-15(12)22-3/h4-8,10H,9H2,1-3H3,(H,20,23).
What are the key properties of N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide?
N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide has a molecular weight of 326.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide is sourced from PubChem (CID 147046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).