ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate

C20H24N2O4S — CID 3337417

IUPACethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1OC)c1ccc(OC)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-26-19(23)13-14-22(15-9-11-16(24-2)12-10-15)20(27)21-17-7-5-6-8-18(17)25-3/h5-12H,4,13-14H2,1-3H3,(H,21,27)
InChIKeyAUVAPBJUBIGSKU-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.86
Rot. Bonds8

About ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate

ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate (PubChem CID 3337417) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
PubChem CID3337417
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1OC)c1ccc(OC)cc1
InChIInChI=1S/C20H24N2O4S/c1-4-26-19(23)13-14-22(15-9-11-16(24-2)12-10-15)20(27)21-17-7-5-6-8-18(17)25-3/h5-12H,4,13-14H2,1-3H3,(H,21,27)
InChIKeyAUVAPBJUBIGSKU-UHFFFAOYSA-N
XLogP3.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-methoxyphenyl)carbamoyl-propylamino]propanoate
CID 42697935
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-1-[(E)-3-phenylprop-2-enyl]urea
CID 42696281
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
CID 119090131
ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
CID 3834967
N-(4-fluorophenyl)-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 42724477
methyl 3-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]propanoate
CID 61011322
ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate
CID 153349908
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate?
The IUPAC name of ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate (CID 3337417) is ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate.
What is the SMILES notation for ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate?
The canonical SMILES for ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate is CCOC(=O)CCN(C(=S)Nc1ccccc1OC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate?
The InChIKey is AUVAPBJUBIGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-26-19(23)13-14-22(15-9-11-16(24-2)12-10-15)20(27)21-17-7-5-6-8-18(17)25-3/h5-12H,4,13-14H2,1-3H3,(H,21,27).
What are the key properties of ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate?
ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate has a molecular weight of 388.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate is sourced from PubChem (CID 3337417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).