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

C25H25Cl2N3O4S2 — CID 3256034

IUPAC4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C25H25Cl2N3O4S2/c1-16-5-11-22(17(2)14-16)30-36(32,33)20-9-7-19(8-10-20)28-25(35)29-24(31)4-3-13-34-23-12-6-18(26)15-21(23)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H2,28,29,31,35)
InChIKeyWDKXXDASDOMBRB-UHFFFAOYSA-N
MW566.53 g/mol
LogP6.08
Rot. Bonds9

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

4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide (PubChem CID 3256034) has the molecular formula C25H25Cl2N3O4S2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
PubChem CID3256034
Molecular FormulaC25H25Cl2N3O4S2
Molecular Weight566.53 g/mol
Exact Mass565.07
IUPAC Name4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C25H25Cl2N3O4S2/c1-16-5-11-22(17(2)14-16)30-36(32,33)20-9-7-19(8-10-20)28-25(35)29-24(31)4-3-13-34-23-12-6-18(26)15-21(23)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H2,28,29,31,35)
InChIKeyWDKXXDASDOMBRB-UHFFFAOYSA-N
XLogP6.08
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide
CID 17171038
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
CID 25120990
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944514
2-(2-chlorophenoxy)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1014101
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide (CID 3256034) is 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c(C)c1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide?
The InChIKey is WDKXXDASDOMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S2/c1-16-5-11-22(17(2)14-16)30-36(32,33)20-9-7-19(8-10-20)28-25(35)29-24(31)4-3-13-34-23-12-6-18(26)15-21(23)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H2,28,29,31,35).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide has a molecular weight of 566.53 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3256034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).