ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate

C18H17N3O6S — CID 2278653

IUPACethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6S/c1-3-27-17(23)11-4-7-13(8-5-11)19-18(28)20-16(22)12-6-9-15(26-2)14(10-12)21(24)25/h4-10H,3H2,1-2H3,(H2,19,20,22,28)
InChIKeyHGIBZECFMPSXGO-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.91
Rot. Bonds6

About ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate

ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate (PubChem CID 2278653) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
PubChem CID2278653
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6S/c1-3-27-17(23)11-4-7-13(8-5-11)19-18(28)20-16(22)12-6-9-15(26-2)14(10-12)21(24)25/h4-10H,3H2,1-2H3,(H2,19,20,22,28)
InChIKeyHGIBZECFMPSXGO-UHFFFAOYSA-N
XLogP2.91
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate (CID 2278653) is ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
The InChIKey is HGIBZECFMPSXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-3-27-17(23)11-4-7-13(8-5-11)19-18(28)20-16(22)12-6-9-15(26-2)14(10-12)21(24)25/h4-10H,3H2,1-2H3,(H2,19,20,22,28).
What are the key properties of ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate has a molecular weight of 403.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2278653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).