N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide

C23H23N3O3S2 — CID 3306109

IUPACN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C23H23N3O3S2/c1-16-8-13-21(17(2)14-16)26-31(28,29)20-11-9-19(10-12-20)24-23(30)25-22(27)15-18-6-4-3-5-7-18/h3-14,26H,15H2,1-2H3,(H2,24,25,27,30)
InChIKeyHJLSHJMDXXSVQZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.16
Rot. Bonds6

About N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 3306109) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
PubChem CID3306109
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C23H23N3O3S2/c1-16-8-13-21(17(2)14-16)26-31(28,29)20-11-9-19(10-12-20)24-23(30)25-22(27)15-18-6-4-3-5-7-18/h3-14,26H,15H2,1-2H3,(H2,24,25,27,30)
InChIKeyHJLSHJMDXXSVQZ-UHFFFAOYSA-N
XLogP4.16
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.16
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-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 1296910
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-phenylacetamide
CID 22306588
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383248
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944514
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4934132

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide (CID 3306109) is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is HJLSHJMDXXSVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-16-8-13-21(17(2)14-16)26-31(28,29)20-11-9-19(10-12-20)24-23(30)25-22(27)15-18-6-4-3-5-7-18/h3-14,26H,15H2,1-2H3,(H2,24,25,27,30).
What are the key properties of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 453.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 3306109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).