ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate

C19H23N3O4S — CID 3834967

IUPACethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)C(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C19H23N3O4S/c1-4-26-18(23)13-22(12-14-7-5-6-10-20-14)19(27)21-16-11-15(24-2)8-9-17(16)25-3/h5-11H,4,12-13H2,1-3H3,(H,21,27)
InChIKeyYSPYOLSLEVAYJU-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.86
Rot. Bonds8

About ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate

ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 3834967) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
PubChem CID3834967
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)C(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C19H23N3O4S/c1-4-26-18(23)13-22(12-14-7-5-6-10-20-14)19(27)21-16-11-15(24-2)8-9-17(16)25-3/h5-11H,4,12-13H2,1-3H3,(H,21,27)
InChIKeyYSPYOLSLEVAYJU-UHFFFAOYSA-N
XLogP2.86
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4164400
1-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136957
ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
CID 3337417
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3-pyridin-2-ylpropanamide
CID 110296713
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate (CID 3834967) is ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1ccccn1)C(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is YSPYOLSLEVAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-26-18(23)13-22(12-14-7-5-6-10-20-14)19(27)21-16-11-15(24-2)8-9-17(16)25-3/h5-11H,4,12-13H2,1-3H3,(H,21,27).
What are the key properties of ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate?
ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 389.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 3834967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).