2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine

C29H33FN2S — CID 135246491

IUPAC2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(CC)CCCc1cccc(C)c1)Cc1ncccc1-c1ccc(F)cc1SC
InChIInChI=1S/C29H33FN2S/c1-5-25(12-7-11-23-10-6-9-21(2)17-23)32-20-22(3)18-28-26(13-8-16-31-28)27-15-14-24(30)19-29(27)33-4/h6,8-10,13-17,19-20,25H,3,5,7,11-12,18H2,1-2,4H3/b32-20+
InChIKeyJQIVBNFHQPENKU-UZWMFBFFSA-N
MW460.66 g/mol
LogP7.89
Rot. Bonds11

About 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine

2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine (PubChem CID 135246491) has the molecular formula C29H33FN2S and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine
PubChem CID135246491
Molecular FormulaC29H33FN2S
Molecular Weight460.66 g/mol
Exact Mass460.23
IUPAC Name2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(CC)CCCc1cccc(C)c1)Cc1ncccc1-c1ccc(F)cc1SC
InChIInChI=1S/C29H33FN2S/c1-5-25(12-7-11-23-10-6-9-21(2)17-23)32-20-22(3)18-28-26(13-8-16-31-28)27-15-14-24(30)19-29(27)33-4/h6,8-10,13-17,19-20,25H,3,5,7,11-12,18H2,1-2,4H3/b32-20+
InChIKeyJQIVBNFHQPENKU-UZWMFBFFSA-N
XLogP7.89
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine?
The IUPAC name of 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine (CID 135246491) is 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine.
What is the SMILES notation for 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine?
The canonical SMILES for 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine is C=C(/C=N/C(CC)CCCc1cccc(C)c1)Cc1ncccc1-c1ccc(F)cc1SC.
What is the InChIKey of 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine?
The InChIKey is JQIVBNFHQPENKU-UZWMFBFFSA-N. The full InChI is InChI=1S/C29H33FN2S/c1-5-25(12-7-11-23-10-6-9-21(2)17-23)32-20-22(3)18-28-26(13-8-16-31-28)27-15-14-24(30)19-29(27)33-4/h6,8-10,13-17,19-20,25H,3,5,7,11-12,18H2,1-2,4H3/b32-20+.
What are the key properties of 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine?
2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine has a molecular weight of 460.66 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoro-2-methylsulfanylphenyl)-2-pyridinyl]methyl]-N-[6-(3-methylphenyl)hexan-3-yl]prop-2-en-1-imine is sourced from PubChem (CID 135246491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).