(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide

C14H14N2OS — CID 2376321

IUPAC(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(SC)cc1
InChIInChI=1S/C14H14N2OS/c1-3-8-16-14(17)12(10-15)9-11-4-6-13(18-2)7-5-11/h3-7,9H,1,8H2,2H3,(H,16,17)/b12-9+
InChIKeyDKDDIMZJYHOAAZ-FMIVXFBMSA-N
MW258.35 g/mol
LogP2.62
Rot. Bonds5

About (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 2376321) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide
PubChem CID2376321
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(SC)cc1
InChIInChI=1S/C14H14N2OS/c1-3-8-16-14(17)12(10-15)9-11-4-6-13(18-2)7-5-11/h3-7,9H,1,8H2,2H3,(H,16,17)/b12-9+
InChIKeyDKDDIMZJYHOAAZ-FMIVXFBMSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide (CID 2376321) is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(SC)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is DKDDIMZJYHOAAZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-8-16-14(17)12(10-15)9-11-4-6-13(18-2)7-5-11/h3-7,9H,1,8H2,2H3,(H,16,17)/b12-9+.
What are the key properties of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 258.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 2376321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).