ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate

C26H24Cl2N2O3S — CID 23101489

IUPACethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H24Cl2N2O3S/c1-4-33-25(32)18-8-11-22(12-9-18)30(15-20-7-10-21(27)14-23(20)28)26(34)29-24(31)19-6-5-16(2)17(3)13-19/h5-14H,4,15H2,1-3H3,(H,29,31,34)
InChIKeyLZBVOTAIWADIIJ-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.51
Rot. Bonds6

About ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate

ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate (PubChem CID 23101489) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
PubChem CID23101489
Molecular FormulaC26H24Cl2N2O3S
Molecular Weight515.46 g/mol
Exact Mass514.09
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H24Cl2N2O3S/c1-4-33-25(32)18-8-11-22(12-9-18)30(15-20-7-10-21(27)14-23(20)28)26(34)29-24(31)19-6-5-16(2)17(3)13-19/h5-14H,4,15H2,1-3H3,(H,29,31,34)
InChIKeyLZBVOTAIWADIIJ-UHFFFAOYSA-N
XLogP6.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.51
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-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3-propan-2-yloxybenzoyl)carbamothioyl]amino]benzoate
CID 21169280
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate (CID 23101489) is ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate?
The InChIKey is LZBVOTAIWADIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-4-33-25(32)18-8-11-22(12-9-18)30(15-20-7-10-21(27)14-23(20)28)26(34)29-24(31)19-6-5-16(2)17(3)13-19/h5-14H,4,15H2,1-3H3,(H,29,31,34).
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate?
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate has a molecular weight of 515.46 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 23101489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).