3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

C25H25N3O6S2 — CID 4659269

IUPAC3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C25H25N3O6S2/c1-32-20-10-6-19(7-11-20)28-36(30,31)21-12-8-18(9-13-21)26-25(35)27-24(29)15-5-17-4-14-22(33-2)23(16-17)34-3/h4-16,28H,1-3H3,(H2,26,27,29,35)
InChIKeyZQFOEKRNGWVLBV-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.04
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4659269) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID4659269
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C25H25N3O6S2/c1-32-20-10-6-19(7-11-20)28-36(30,31)21-12-8-18(9-13-21)26-25(35)27-24(29)15-5-17-4-14-22(33-2)23(16-17)34-3/h4-16,28H,1-3H3,(H2,26,27,29,35)
InChIKeyZQFOEKRNGWVLBV-UHFFFAOYSA-N
XLogP4.04
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (CID 4659269) is 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ZQFOEKRNGWVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-32-20-10-6-19(7-11-20)28-36(30,31)21-12-8-18(9-13-21)26-25(35)27-24(29)15-5-17-4-14-22(33-2)23(16-17)34-3/h4-16,28H,1-3H3,(H2,26,27,29,35).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 527.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4659269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).