4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate

C16H11Cl2N2O4S- — CID 7312837

IUPAC4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESO=C(COc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2N2O4S/c17-10-2-4-11(5-3-10)24-8-14(21)20-16(25)19-13-7-9(15(22)23)1-6-12(13)18/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyAEHIGVQOTQRMBK-UHFFFAOYSA-M
MW398.25 g/mol
LogP2.25
Rot. Bonds5

About 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate

4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 7312837) has the molecular formula C16H11Cl2N2O4S- and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID7312837
Molecular FormulaC16H11Cl2N2O4S-
Molecular Weight398.25 g/mol
Exact Mass396.98
IUPAC Name4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESO=C(COc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2N2O4S/c17-10-2-4-11(5-3-10)24-8-14(21)20-16(25)19-13-7-9(15(22)23)1-6-12(13)18/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyAEHIGVQOTQRMBK-UHFFFAOYSA-M
XLogP2.25
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
CID 6957360
4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
CID 2364414
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
2-(4-chlorophenoxy)-N-[(2-cyanophenyl)carbamothioyl]acetamide
CID 920631
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
N-(5-amino-2-chlorophenyl)-2-(4-chlorophenoxy)acetamide
CID 28867019
2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate (CID 7312837) is 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate is O=C(COc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is AEHIGVQOTQRMBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12Cl2N2O4S/c17-10-2-4-11(5-3-10)24-8-14(21)20-16(25)19-13-7-9(15(22)23)1-6-12(13)18/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 398.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 7312837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).