ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate

C19H20N2O5S — CID 1139021

IUPACethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H20N2O5S/c1-4-26-18(23)12-5-8-14(9-6-12)20-19(27)21-17(22)13-7-10-15(24-2)16(11-13)25-3/h5-11H,4H2,1-3H3,(H2,20,21,22,27)
InChIKeyABMLUCQDOWVYLW-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.01
Rot. Bonds6

About ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate

ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 1139021) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate
PubChem CID1139021
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H20N2O5S/c1-4-26-18(23)12-5-8-14(9-6-12)20-19(27)21-17(22)13-7-10-15(24-2)16(11-13)25-3/h5-11H,4H2,1-3H3,(H2,20,21,22,27)
InChIKeyABMLUCQDOWVYLW-UHFFFAOYSA-N
XLogP3.01
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[3-[(Benzoyl)amino]phenyl]amino](thioxo)methyl]-3,4,5-trimethoxybenzamide
CID 1139102
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
Methylenedioxybenzoyl ethyl PABA
CID 785868
4-[[(4-Acetyloxy-3-methoxyphenyl)-oxomethyl]amino]benzoic acid
CID 804339
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
CID 2291466
1-(4-Acetylphenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 2955683
2-ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1553954
Ethyl 4-{[3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoate
CID 1927302
Ethyl 4-{4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-thioxo-1-imidazolidinyl}benzoate
CID 2936792
Ethyl 4-{[3-(2,3-dihydro-1,4-benzodioxin-2-yl)propanoyl]amino}benzoate
CID 2968916
Methyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 876555
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate (CID 1139021) is ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is ABMLUCQDOWVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-26-18(23)12-5-8-14(9-6-12)20-19(27)21-17(22)13-7-10-15(24-2)16(11-13)25-3/h5-11H,4H2,1-3H3,(H2,20,21,22,27).
What are the key properties of ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1139021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).