N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C21H19N3O3S2 — CID 1226740

IUPACN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-24(18-10-6-3-7-11-18)29(26,27)19-14-12-17(13-15-19)22-21(28)23-20(25)16-8-4-2-5-9-16/h2-15H,1H3,(H2,22,23,25,28)
InChIKeyKZECXBUILGMOES-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.64
Rot. Bonds5

About N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 1226740) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID1226740
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-24(18-10-6-3-7-11-18)29(26,27)19-14-12-17(13-15-19)22-21(28)23-20(25)16-8-4-2-5-9-16/h2-15H,1H3,(H2,22,23,25,28)
InChIKeyKZECXBUILGMOES-UHFFFAOYSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Sulfamoyl-phenyl)-benzamide
CID 721954
4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3476048
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
Benzamide, N,N'-(1,3-phenylenebis(iminocarbonothioyl))bis-
CID 3033268
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
N-(2-methylphenyl)-2-[methyl(phenylsulfonyl)amino]benzamide
CID 1006749
N-(3-acetamidophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2482626
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
3-methyl-N-[(4 sulfamoylphenyl)carbamothioyl]benzamide
CID 905210
N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 968625
N-({[4-(4-morpholinylsulfonyl)phenyl]amino}carbonothioyl)-3-phenylpropanamide
CID 1014410
N-benzyl-4-{[(isobutyrylamino)carbothioyl]amino}-N-methylbenzenesulfonamide
CID 1792408

Frequently Asked Questions

What is the IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 1226740) is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is KZECXBUILGMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-24(18-10-6-3-7-11-18)29(26,27)19-14-12-17(13-15-19)22-21(28)23-20(25)16-8-4-2-5-9-16/h2-15H,1H3,(H2,22,23,25,28).
What are the key properties of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 425.54 g/mol, XLogP of 3.64, 5 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]benzamide is sourced from PubChem (CID 1226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).