(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile

C20H20N2S — CID 10041702

IUPAC(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile
SMILESCC(/C=C/C=C(\C#N)N(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H20N2S/c1-17(23-20-14-7-4-8-15-20)10-9-13-19(16-21)22(2)18-11-5-3-6-12-18/h3-15,17H,1-2H3/b10-9+,19-13+
InChIKeyZTUMNPVMIHUSLE-OHNABYMDSA-N
MW320.46 g/mol
LogP5.27
Rot. Bonds6

About (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile

(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile (PubChem CID 10041702) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile
PubChem CID10041702
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile
SMILESCC(/C=C/C=C(\C#N)N(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H20N2S/c1-17(23-20-14-7-4-8-15-20)10-9-13-19(16-21)22(2)18-11-5-3-6-12-18/h3-15,17H,1-2H3/b10-9+,19-13+
InChIKeyZTUMNPVMIHUSLE-OHNABYMDSA-N
XLogP5.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-6-hydroxy-2-(N-methylanilino)hepta-2,4-dienenitrile
CID 177425455
(E)-2-(N-methylanilino)but-2-enenitrile
CID 14812335
pent-3-en-2-ylsulfanylbenzene
CID 71350028
(E)-2-(N-methylanilino)-3-phenylprop-2-enenitrile
CID 13147143
(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 10070418
4-methoxybut-3-en-2-ylsulfanylbenzene
CID 131869014
(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile
CID 10050481
2-phenylsulfanylpropanenitrile
CID 10986577
(2R)-N-methyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821073
2-(dimethylamino)-4-phenylpent-2-enenitrile
CID 131855342
N-methyl-N-[(Z)-4-methylpent-2-en-3-yl]aniline
CID 135253845
2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
CID 13088727

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile (CID 10041702) is (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile is CC(/C=C/C=C(\C#N)N(C)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile?
The InChIKey is ZTUMNPVMIHUSLE-OHNABYMDSA-N. The full InChI is InChI=1S/C20H20N2S/c1-17(23-20-14-7-4-8-15-20)10-9-13-19(16-21)22(2)18-11-5-3-6-12-18/h3-15,17H,1-2H3/b10-9+,19-13+.
What are the key properties of (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile?
(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile has a molecular weight of 320.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile is sourced from PubChem (CID 10041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).