ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate

C13H17NO2S — CID 143438246

IUPACethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-4-16-12(15)9-14-13(17-3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3/b14-13-
InChIKeyKTUFRVOJTRZOIB-YPKPFQOOSA-N
MW251.35 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate

ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate (PubChem CID 143438246) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate
PubChem CID143438246
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-4-16-12(15)9-14-13(17-3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3/b14-13-
InChIKeyKTUFRVOJTRZOIB-YPKPFQOOSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
Ethyl 2-(benzylideneamino)acetate
CID 357745
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
Methyl 2-[(4-methylphenyl)methylideneamino]acetate
CID 4863446
ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11470364
Tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11579810
Ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
Ethyl 2-[(4-methylphenyl)methylideneamino]acetate
CID 15468532
2-(4-Fluoro-phenyl)-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 11139202
2-(3-Fluoro-phenyl)-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 69463031
Ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 75113359
[2-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl] acetate
CID 174491320

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate (CID 143438246) is ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate is CCOC(=O)C/N=C(\SC)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate?
The InChIKey is KTUFRVOJTRZOIB-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-4-16-12(15)9-14-13(17-3)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3/b14-13-.
What are the key properties of ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate?
ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate has a molecular weight of 251.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-methylphenyl)-methylsulfanylmethylidene]amino]acetate is sourced from PubChem (CID 143438246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).