N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

C18H17Cl2N3O3S — CID 4630948

IUPACN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H17Cl2N3O3S/c1-11(24)23(2)14-6-4-13(5-7-14)21-18(27)22-17(25)10-26-16-8-3-12(19)9-15(16)20/h3-9H,10H2,1-2H3,(H2,21,22,25,27)
InChIKeyOFTNMEMTMFEACF-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.87
Rot. Bonds5

About N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 4630948) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID4630948
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H17Cl2N3O3S/c1-11(24)23(2)14-6-4-13(5-7-14)21-18(27)22-17(25)10-26-16-8-3-12(19)9-15(16)20/h3-9H,10H2,1-2H3,(H2,21,22,25,27)
InChIKeyOFTNMEMTMFEACF-UHFFFAOYSA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 5241257
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
N-(aminocarbamothioyl)-2-(2,4-dichlorophenoxy)acetamide
CID 134122788
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[2-[acetyl(methyl)amino]phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 113093774
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
2-(2,4-dichlorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 976414

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (CID 4630948) is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is CC(=O)N(C)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is OFTNMEMTMFEACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-11(24)23(2)14-6-4-13(5-7-14)21-18(27)22-17(25)10-26-16-8-3-12(19)9-15(16)20/h3-9H,10H2,1-2H3,(H2,21,22,25,27).
What are the key properties of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 426.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 4630948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).