3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C24H25N3O4S2 — CID 89089777

IUPAC3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(C)c1C
InChIInChI=1S/C24H25N3O4S2/c1-16-14-18(15-22(31-4)17(16)2)23(28)26-24(32)25-19-10-12-21(13-11-19)33(29,30)27(3)20-8-6-5-7-9-20/h5-15H,1-4H3,(H2,25,26,28,32)
InChIKeySIZYTKMABNJEBH-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.26
Rot. Bonds6

About 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 89089777) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID89089777
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(C)c1C
InChIInChI=1S/C24H25N3O4S2/c1-16-14-18(15-22(31-4)17(16)2)23(28)26-24(32)25-19-10-12-21(13-11-19)33(29,30)27(3)20-8-6-5-7-9-20/h5-15H,1-4H3,(H2,25,26,28,32)
InChIKeySIZYTKMABNJEBH-UHFFFAOYSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
3-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4,5-dimethylbenzamide
CID 89089806
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951
4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4949116
2-methoxy-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226771
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4778490
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-(4-acetylphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2597397
4-[benzenesulfonyl(methyl)amino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 1278404

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 89089777) is 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(C)c1C.
What is the InChIKey of 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SIZYTKMABNJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-16-14-18(15-22(31-4)17(16)2)23(28)26-24(32)25-19-10-12-21(13-11-19)33(29,30)27(3)20-8-6-5-7-9-20/h5-15H,1-4H3,(H2,25,26,28,32).
What are the key properties of 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 483.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 89089777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).