2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

C25H27N3O4S2 — CID 5208543

IUPAC2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3cc(C)ccc3C)cc2)c(C)c1
InChIInChI=1S/C25H27N3O4S2/c1-16-6-12-22(19(4)13-16)28-34(30,31)21-10-8-20(9-11-21)26-25(33)27-24(29)15-32-23-14-17(2)5-7-18(23)3/h5-14,28H,15H2,1-4H3,(H2,26,27,29,33)
InChIKeyZZVJTGJWUXQPNM-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.61
Rot. Bonds7

About 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 5208543) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID5208543
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3cc(C)ccc3C)cc2)c(C)c1
InChIInChI=1S/C25H27N3O4S2/c1-16-6-12-22(19(4)13-16)28-34(30,31)21-10-8-20(9-11-21)26-25(33)27-24(29)15-32-23-14-17(2)5-7-18(23)3/h5-14,28H,15H2,1-4H3,(H2,26,27,29,33)
InChIKeyZZVJTGJWUXQPNM-UHFFFAOYSA-N
XLogP4.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383248
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
2-(2-chlorophenoxy)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1014101
N-[(4-chloro-2-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 19188042
2-(2,5-dimethylphenoxy)-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 54782870

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 5208543) is 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3cc(C)ccc3C)cc2)c(C)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is ZZVJTGJWUXQPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-16-6-12-22(19(4)13-16)28-34(30,31)21-10-8-20(9-11-21)26-25(33)27-24(29)15-32-23-14-17(2)5-7-18(23)3/h5-14,28H,15H2,1-4H3,(H2,26,27,29,33).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 5208543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).