1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea

C18H20N4O4S2 — CID 87944548

IUPAC1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=O)N(S)c1cccc2nc(C)n(C)c12
InChIInChI=1S/C18H20N4O4S2/c1-11-19-13-6-5-7-15(17(13)21(11)2)22(27)18(23)20-14-10-12(28(4,24)25)8-9-16(14)26-3/h5-10,27H,1-4H3,(H,20,23)
InChIKeyZCKQODMZVMKJLZ-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.18
Rot. Bonds4

About 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea

1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea (PubChem CID 87944548) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea
PubChem CID87944548
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=O)N(S)c1cccc2nc(C)n(C)c12
InChIInChI=1S/C18H20N4O4S2/c1-11-19-13-6-5-7-15(17(13)21(11)2)22(27)18(23)20-14-10-12(28(4,24)25)8-9-16(14)26-3/h5-10,27H,1-4H3,(H,20,23)
InChIKeyZCKQODMZVMKJLZ-UHFFFAOYSA-N
XLogP3.18
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 42983279
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]quinoline-2-carboxamide
CID 3265897
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30224711
1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 86665448
1-ethyl-3-(2-methoxy-5-sulfamoylphenyl)-1-methylurea
CID 79162786
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(naphthalen-1-ylamino)acetamide
CID 24510599
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dimethylbenzamide
CID 9467095
N-[2-methoxy-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]phenyl]acetamide
CID 7536008
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylsulfonylbenzamide
CID 2668918
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-quinolin-2-ylsulfanylacetamide
CID 17421537

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea?
The IUPAC name of 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea (CID 87944548) is 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea?
The canonical SMILES for 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea is COc1ccc(S(C)(=O)=O)cc1NC(=O)N(S)c1cccc2nc(C)n(C)c12.
What is the InChIKey of 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea?
The InChIKey is ZCKQODMZVMKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-11-19-13-6-5-7-15(17(13)21(11)2)22(27)18(23)20-14-10-12(28(4,24)25)8-9-16(14)26-3/h5-10,27H,1-4H3,(H,20,23).
What are the key properties of 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea?
1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea has a molecular weight of 420.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbenzimidazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)-1-sulfanylurea is sourced from PubChem (CID 87944548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).