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

C17H18N2O3S — CID 976671

IUPACethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-16(20)12-7-9-13(10-8-12)18-17(23)19-14-5-4-6-15(11-14)21-2/h4-11H,3H2,1-2H3,(H2,18,19,23)
InChIKeyVQNDXJYNRRKPSV-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.68
Rot. Bonds5

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

ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate (PubChem CID 976671) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
PubChem CID976671
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-16(20)12-7-9-13(10-8-12)18-17(23)19-14-5-4-6-15(11-14)21-2/h4-11H,3H2,1-2H3,(H2,18,19,23)
InChIKeyVQNDXJYNRRKPSV-UHFFFAOYSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109178018
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate (CID 976671) is ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate?
The InChIKey is VQNDXJYNRRKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-22-16(20)12-7-9-13(10-8-12)18-17(23)19-14-5-4-6-15(11-14)21-2/h4-11H,3H2,1-2H3,(H2,18,19,23).
What are the key properties of ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate?
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate has a molecular weight of 330.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).