2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide

C11H10N2OS — CID 2732895

IUPAC2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C11H10N2OS/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H2,13,14)
InChIKeyMRODCNCPVWXKAT-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.80
Rot. Bonds3

About 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide

2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2732895) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID2732895
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C11H10N2OS/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H2,13,14)
InChIKeyMRODCNCPVWXKAT-UHFFFAOYSA-N
XLogP1.80
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
(E)-2-cyano-3-(4-iodophenyl)prop-2-enamide
CID 843298
(E)-2-cyano-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 57390634
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 5155500
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide
CID 50888047
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 2732895) is 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(C=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is MRODCNCPVWXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H2,13,14).
What are the key properties of 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide?
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 218.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2732895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).