3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid

C18H17ClN2O4S — CID 4505228

IUPAC3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1cc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-10-6-14(7-11(2)16(10)19)25-9-15(22)21-18(26)20-13-5-3-4-12(8-13)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyIIULJCOTTJZHFO-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.55
Rot. Bonds5

About 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid

3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 4505228) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID4505228
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1cc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-10-6-14(7-11(2)16(10)19)25-9-15(22)21-18(26)20-13-5-3-4-12(8-13)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyIIULJCOTTJZHFO-UHFFFAOYSA-N
XLogP3.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.55
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-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17227717
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 26168331
2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 26160030
N-[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]-2-cyanoacetamide
CID 108922706
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707298
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 4505228) is 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid is Cc1cc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc(C)c1Cl.
What is the InChIKey of 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is IIULJCOTTJZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-10-6-14(7-11(2)16(10)19)25-9-15(22)21-18(26)20-13-5-3-4-12(8-13)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 392.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4505228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).