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

C27H26Cl2N2O4S — CID 21169285

IUPACethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
SMILESCCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H26Cl2N2O4S/c1-3-15-35-23-13-8-18(9-14-23)25(32)30-27(36)31(17-20-5-10-21(28)16-24(20)29)22-11-6-19(7-12-22)26(33)34-4-2/h5-14,16H,3-4,15,17H2,1-2H3,(H,30,32,36)
InChIKeyDBUBMDJHBANBHN-UHFFFAOYSA-N
MW545.49 g/mol
LogP6.68
Rot. Bonds9

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

ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate (PubChem CID 21169285) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
PubChem CID21169285
Molecular FormulaC27H26Cl2N2O4S
Molecular Weight545.49 g/mol
Exact Mass544.10
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
SMILESCCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H26Cl2N2O4S/c1-3-15-35-23-13-8-18(9-14-23)25(32)30-27(36)31(17-20-5-10-21(28)16-24(20)29)22-11-6-19(7-12-22)26(33)34-4-2/h5-14,16H,3-4,15,17H2,1-2H3,(H,30,32,36)
InChIKeyDBUBMDJHBANBHN-UHFFFAOYSA-N
XLogP6.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3-propan-2-yloxybenzoyl)carbamothioyl]amino]benzoate
CID 21169280
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21170629
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359
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-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168985
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate (CID 21169285) is ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate is CCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate?
The InChIKey is DBUBMDJHBANBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-3-15-35-23-13-8-18(9-14-23)25(32)30-27(36)31(17-20-5-10-21(28)16-24(20)29)22-11-6-19(7-12-22)26(33)34-4-2/h5-14,16H,3-4,15,17H2,1-2H3,(H,30,32,36).
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate?
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate has a molecular weight of 545.49 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 21169285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).