3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

C17H14Cl2N2O4S — CID 3288762

IUPAC3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H14Cl2N2O4S/c1-9-2-4-11(5-3-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyWEZIAYRFOFSUPX-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.89
Rot. Bonds5

About 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 3288762) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID3288762
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Name3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H14Cl2N2O4S/c1-9-2-4-11(5-3-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyWEZIAYRFOFSUPX-UHFFFAOYSA-N
XLogP3.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.89
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

3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 880444
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
2-(4-methoxyphenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 5162446
2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271845
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 3288762) is 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is Cc1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is WEZIAYRFOFSUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-9-2-4-11(5-3-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 413.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3288762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).