2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide

C18H20N4O3S2 — CID 152802465

IUPAC2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
SMILESCNS(=O)(=O)c1ccc(OC)c(CC(=S)Nc2cccc3c2ncn3C)c1
InChIInChI=1S/C18H20N4O3S2/c1-19-27(23,24)13-7-8-16(25-3)12(9-13)10-17(26)21-14-5-4-6-15-18(14)20-11-22(15)2/h4-9,11,19H,10H2,1-3H3,(H,21,26)
InChIKeySOGXSTVAEXDRCF-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide

2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide (PubChem CID 152802465) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide.

Molecular Properties

Compound Name2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
PubChem CID152802465
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
SMILESCNS(=O)(=O)c1ccc(OC)c(CC(=S)Nc2cccc3c2ncn3C)c1
InChIInChI=1S/C18H20N4O3S2/c1-19-27(23,24)13-7-8-16(25-3)12(9-13)10-17(26)21-14-5-4-6-15-18(14)20-11-22(15)2/h4-9,11,19H,10H2,1-3H3,(H,21,26)
InChIKeySOGXSTVAEXDRCF-UHFFFAOYSA-N
XLogP2.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
CID 86665478
1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
CID 86665418
2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
CID 162072335
1-(2-methoxy-5-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680097
N-(2,3-dimethylbenzimidazol-4-yl)-2-(4-methoxy-3-pyridinyl)ethanethioamide
CID 147046325
1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
CID 86665446
(5-fluoro-2-methoxyphenyl)methyl 3-(methylsulfamoyl)benzoate
CID 9320186
N-[2-methoxy-5-(methylsulfamoyl)phenyl]-4-methylbenzamide
CID 6459882
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221
2-methoxy-N-[3-(methylsulfamoyl)phenyl]acetamide
CID 47175857
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(methylsulfamoyl)benzamide
CID 26848789

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The IUPAC name of 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide (CID 152802465) is 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide.
What is the SMILES notation for 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The canonical SMILES for 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide is CNS(=O)(=O)c1ccc(OC)c(CC(=S)Nc2cccc3c2ncn3C)c1.
What is the InChIKey of 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The InChIKey is SOGXSTVAEXDRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-19-27(23,24)13-7-8-16(25-3)12(9-13)10-17(26)21-14-5-4-6-15-18(14)20-11-22(15)2/h4-9,11,19H,10H2,1-3H3,(H,21,26).
What are the key properties of 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide has a molecular weight of 404.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide is sourced from PubChem (CID 152802465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).