N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide

C25H26N2O4S2 — CID 157439791

IUPACN-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C25H26N2O4S2/c1-17-5-10-22(11-6-17)31-15-24(28)27-25(32)26-21-8-12-23(13-9-21)33(29,30)16-20-7-4-18(2)14-19(20)3/h4-14H,15-16H2,1-3H3,(H2,26,27,28,32)
InChIKeyNXMAOIQMNFOLIW-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.48
Rot. Bonds7

About N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide

N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 157439791) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
PubChem CID157439791
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC NameN-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C25H26N2O4S2/c1-17-5-10-22(11-6-17)31-15-24(28)27-25(32)26-21-8-12-23(13-9-21)33(29,30)16-20-7-4-18(2)14-19(20)3/h4-14H,15-16H2,1-3H3,(H2,26,27,28,32)
InChIKeyNXMAOIQMNFOLIW-UHFFFAOYSA-N
XLogP4.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
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-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
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
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634495
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635154
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate
CID 7283310

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (CID 157439791) is N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is NXMAOIQMNFOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-17-5-10-22(11-6-17)31-15-24(28)27-25(32)26-21-8-12-23(13-9-21)33(29,30)16-20-7-4-18(2)14-19(20)3/h4-14H,15-16H2,1-3H3,(H2,26,27,28,32).
What are the key properties of N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 482.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 157439791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).