2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid

C16H11Cl3N2O4S — CID 1328323

IUPAC2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2O4S/c17-8-1-4-13(12(19)5-8)25-7-14(22)21-16(26)20-9-2-3-10(15(23)24)11(18)6-9/h1-6H,7H2,(H,23,24)(H2,20,21,22,26)
InChIKeyMEYMHADGYWXDKQ-UHFFFAOYSA-N
MW433.70 g/mol
LogP4.24
Rot. Bonds5

About 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid

2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 1328323) has the molecular formula C16H11Cl3N2O4S and a molecular weight of 433.70 g/mol. Its IUPAC name is 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID1328323
Molecular FormulaC16H11Cl3N2O4S
Molecular Weight433.70 g/mol
Exact Mass431.95
IUPAC Name2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2O4S/c17-8-1-4-13(12(19)5-8)25-7-14(22)21-16(26)20-9-2-3-10(15(23)24)11(18)6-9/h1-6H,7H2,(H,23,24)(H2,20,21,22,26)
InChIKeyMEYMHADGYWXDKQ-UHFFFAOYSA-N
XLogP4.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.70
LogP ≤ 54.24
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-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 5241257
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4630948
N-(aminocarbamothioyl)-2-(2,4-dichlorophenoxy)acetamide
CID 134122788
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
2-(2,4-dichlorophenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659055
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid (CID 1328323) is 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid is O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is MEYMHADGYWXDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O4S/c17-8-1-4-13(12(19)5-8)25-7-14(22)21-16(26)20-9-2-3-10(15(23)24)11(18)6-9/h1-6H,7H2,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid?
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 433.70 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 1328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).