2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C22H19Cl2N3O3S2 — CID 4934093

IUPAC2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H19Cl2N3O3S2/c1-13-4-3-5-14(2)20(13)27-32(29,30)17-9-7-16(8-10-17)25-22(31)26-21(28)18-11-6-15(23)12-19(18)24/h3-12,27H,1-2H3,(H2,25,26,28,31)
InChIKeyWIWVABVEXIGIBZ-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.54
Rot. Bonds5

About 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4934093) has the molecular formula C22H19Cl2N3O3S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4934093
Molecular FormulaC22H19Cl2N3O3S2
Molecular Weight508.45 g/mol
Exact Mass507.02
IUPAC Name2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H19Cl2N3O3S2/c1-13-4-3-5-14(2)20(13)27-32(29,30)17-9-7-16(8-10-17)25-22(31)26-21(28)18-11-6-15(23)12-19(18)24/h3-12,27H,1-2H3,(H2,25,26,28,31)
InChIKeyWIWVABVEXIGIBZ-UHFFFAOYSA-N
XLogP5.54
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3520706
2,4-dichloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 1053036
4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 2725735
1-(3-chlorophenyl)-3-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]urea
CID 2224609
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
2,4-dichloro-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939146
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 2374104
N-[4-(benzenesulfonamido)phenyl]-2,4-dichlorobenzamide
CID 2311784

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4934093) is 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is WIWVABVEXIGIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S2/c1-13-4-3-5-14(2)20(13)27-32(29,30)17-9-7-16(8-10-17)25-22(31)26-21(28)18-11-6-15(23)12-19(18)24/h3-12,27H,1-2H3,(H2,25,26,28,31).
What are the key properties of 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 508.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4934093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).