N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide

C23H21N3O3S2 — CID 4778490

IUPACN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-26(20-10-6-3-7-11-20)31(28,29)21-15-13-19(14-16-21)24-23(30)25-22(27)17-12-18-8-4-2-5-9-18/h2-17H,1H3,(H2,24,25,27,30)
InChIKeyWUPNESHBXJIFRO-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.04
Rot. Bonds6

About N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide

N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4778490) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4778490
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-26(20-10-6-3-7-11-20)31(28,29)21-15-13-19(14-16-21)24-23(30)25-22(27)17-12-18-8-4-2-5-9-18/h2-17H,1H3,(H2,24,25,27,30)
InChIKeyWUPNESHBXJIFRO-UHFFFAOYSA-N
XLogP4.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374
(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195645
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498

Frequently Asked Questions

What is the IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 4778490) is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide is CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is WUPNESHBXJIFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-26(20-10-6-3-7-11-20)31(28,29)21-15-13-19(14-16-21)24-23(30)25-22(27)17-12-18-8-4-2-5-9-18/h2-17H,1H3,(H2,24,25,27,30).
What are the key properties of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 451.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4778490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).