ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate

C20H20Cl3N3O3S — CID 18839518

IUPACethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H20Cl3N3O3S/c1-3-29-17(28)14-9-4-5-10-15(14)24-19(30)26-18(20(21,22)23)25-16(27)13-8-6-7-12(2)11-13/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,30)
InChIKeyGZCNKCHBXGGAGG-UHFFFAOYSA-N
MW488.82 g/mol
LogP4.58
Rot. Bonds6

About ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate

ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 18839518) has the molecular formula C20H20Cl3N3O3S and a molecular weight of 488.82 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID18839518
Molecular FormulaC20H20Cl3N3O3S
Molecular Weight488.82 g/mol
Exact Mass487.03
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H20Cl3N3O3S/c1-3-29-17(28)14-9-4-5-10-15(14)24-19(30)26-18(20(21,22)23)25-16(27)13-8-6-7-12(2)11-13/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,30)
InChIKeyGZCNKCHBXGGAGG-UHFFFAOYSA-N
XLogP4.58
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]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

ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 18839518) is ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate is CCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is GZCNKCHBXGGAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O3S/c1-3-29-17(28)14-9-4-5-10-15(14)24-19(30)26-18(20(21,22)23)25-16(27)13-8-6-7-12(2)11-13/h4-11,18H,3H2,1-2H3,(H,25,27)(H2,24,26,30).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate?
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 488.82 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 18839518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).