ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate

C25H21Cl3N2O3S — CID 21168704

IUPACethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21Cl3N2O3S/c1-2-33-24(32)17-6-11-21(12-7-17)30(15-18-5-10-20(27)14-22(18)28)25(34)29-23(31)13-16-3-8-19(26)9-4-16/h3-12,14H,2,13,15H2,1H3,(H,29,31,34)
InChIKeyUMZVXRHGRGEVKW-UHFFFAOYSA-N
MW535.88 g/mol
LogP6.47
Rot. Bonds7

About ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21168704) has the molecular formula C25H21Cl3N2O3S and a molecular weight of 535.88 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID21168704
Molecular FormulaC25H21Cl3N2O3S
Molecular Weight535.88 g/mol
Exact Mass534.03
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21Cl3N2O3S/c1-2-33-24(32)17-6-11-21(12-7-17)30(15-18-5-10-20(27)14-22(18)28)25(34)29-23(31)13-16-3-8-19(26)9-4-16/h3-12,14H,2,13,15H2,1H3,(H,29,31,34)
InChIKeyUMZVXRHGRGEVKW-UHFFFAOYSA-N
XLogP6.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.88
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3-propan-2-yloxybenzoyl)carbamothioyl]amino]benzoate
CID 21169280
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 21168704) is ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is UMZVXRHGRGEVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O3S/c1-2-33-24(32)17-6-11-21(12-7-17)30(15-18-5-10-20(27)14-22(18)28)25(34)29-23(31)13-16-3-8-19(26)9-4-16/h3-12,14H,2,13,15H2,1H3,(H,29,31,34).
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 535.88 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21168704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).