ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate

C19H17Cl3N4O5S — CID 18839537

IUPACethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H17Cl3N4O5S/c1-2-31-16(28)13-5-3-4-6-14(13)23-18(32)25-17(19(20,21)22)24-15(27)11-7-9-12(10-8-11)26(29)30/h3-10,17H,2H2,1H3,(H,24,27)(H2,23,25,32)
InChIKeyFVAACOWUMFAAGL-UHFFFAOYSA-N
MW519.79 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate

ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 18839537) has the molecular formula C19H17Cl3N4O5S and a molecular weight of 519.79 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID18839537
Molecular FormulaC19H17Cl3N4O5S
Molecular Weight519.79 g/mol
Exact Mass518.00
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H17Cl3N4O5S/c1-2-31-16(28)13-5-3-4-6-14(13)23-18(32)25-17(19(20,21)22)24-15(27)11-7-9-12(10-8-11)26(29)30/h3-10,17H,2H2,1H3,(H,24,27)(H2,23,25,32)
InChIKeyFVAACOWUMFAAGL-UHFFFAOYSA-N
XLogP4.18
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.79
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3381339
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 18839537) is ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate is CCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is FVAACOWUMFAAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O5S/c1-2-31-16(28)13-5-3-4-6-14(13)23-18(32)25-17(19(20,21)22)24-15(27)11-7-9-12(10-8-11)26(29)30/h3-10,17H,2H2,1H3,(H,24,27)(H2,23,25,32).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 519.79 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 18839537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).