ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate

C18H18N2O4S — CID 1018527

IUPACethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-17(22)12-7-9-14(10-8-12)19-18(25)20-16(21)13-5-4-6-15(11-13)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyTXDFLAUUUAAFQP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate

ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 1018527) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
PubChem CID1018527
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-17(22)12-7-9-14(10-8-12)19-18(25)20-16(21)13-5-4-6-15(11-13)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25)
InChIKeyTXDFLAUUUAAFQP-UHFFFAOYSA-N
XLogP3.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
CID 121399781
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate (CID 1018527) is ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is TXDFLAUUUAAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-24-17(22)12-7-9-14(10-8-12)19-18(25)20-16(21)13-5-4-6-15(11-13)23-2/h4-11H,3H2,1-2H3,(H2,19,20,21,25).
What are the key properties of ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).