methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate

C14H18N2O2S — CID 114283806

IUPACmethyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cccc(SC)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-14(2,13(17)18-3)9-16-11-6-5-7-12(19-4)10(11)8-15/h5-7,16H,9H2,1-4H3
InChIKeyGPHSRRCVPWEEOA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate

methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate (PubChem CID 114283806) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
PubChem CID114283806
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cccc(SC)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-14(2,13(17)18-3)9-16-11-6-5-7-12(19-4)10(11)8-15/h5-7,16H,9H2,1-4H3
InChIKeyGPHSRRCVPWEEOA-UHFFFAOYSA-N
XLogP2.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate (CID 114283806) is methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1cccc(SC)c1C#N.
What is the InChIKey of methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate?
The InChIKey is GPHSRRCVPWEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,13(17)18-3)9-16-11-6-5-7-12(19-4)10(11)8-15/h5-7,16H,9H2,1-4H3.
What are the key properties of methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate?
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate has a molecular weight of 278.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 114283806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).