N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine

C20H20N2S — CID 143449012

IUPACN-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine
SMILESC=N/C(C#Cc1ccc(-c2c(C)cccc2C)nc1)=C\SCC
InChIInChI=1S/C20H20N2S/c1-5-23-14-18(21-4)11-9-17-10-12-19(22-13-17)20-15(2)7-6-8-16(20)3/h6-8,10,12-14H,4-5H2,1-3H3/b18-14-
InChIKeyCVUKQMULLQMODV-JXAWBTAJSA-N
MW320.46 g/mol
LogP5.01
Rot. Bonds4

About N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine

N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine (PubChem CID 143449012) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine
PubChem CID143449012
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC NameN-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine
SMILESC=N/C(C#Cc1ccc(-c2c(C)cccc2C)nc1)=C\SCC
InChIInChI=1S/C20H20N2S/c1-5-23-14-18(21-4)11-9-17-10-12-19(22-13-17)20-15(2)7-6-8-16(20)3/h6-8,10,12-14H,4-5H2,1-3H3/b18-14-
InChIKeyCVUKQMULLQMODV-JXAWBTAJSA-N
XLogP5.01
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine?
The IUPAC name of N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine (CID 143449012) is N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine.
What is the SMILES notation for N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine?
The canonical SMILES for N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine is C=N/C(C#Cc1ccc(-c2c(C)cccc2C)nc1)=C\SCC.
What is the InChIKey of N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine?
The InChIKey is CVUKQMULLQMODV-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H20N2S/c1-5-23-14-18(21-4)11-9-17-10-12-19(22-13-17)20-15(2)7-6-8-16(20)3/h6-8,10,12-14H,4-5H2,1-3H3/b18-14-.
What are the key properties of N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine?
N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine has a molecular weight of 320.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[6-(2,6-dimethylphenyl)-3-pyridinyl]-1-ethylsulfanylbut-1-en-3-yn-2-yl]methanimine is sourced from PubChem (CID 143449012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).