3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline

C26H28N2S — CID 155216148

IUPAC3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
SMILESC=C(Nc1ccc(C)c(-c2cnc(C3CCC3)c(C)c2)c1)c1cccc(SC)c1
InChIInChI=1S/C26H28N2S/c1-17-11-12-23(28-19(3)21-9-6-10-24(14-21)29-4)15-25(17)22-13-18(2)26(27-16-22)20-7-5-8-20/h6,9-16,20,28H,3,5,7-8H2,1-2,4H3
InChIKeyORTKPTNDHLCLKY-UHFFFAOYSA-N
MW400.59 g/mol
LogP7.44
Rot. Bonds6

About 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline

3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline (PubChem CID 155216148) has the molecular formula C26H28N2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline.

Molecular Properties

Compound Name3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
PubChem CID155216148
Molecular FormulaC26H28N2S
Molecular Weight400.59 g/mol
Exact Mass400.20
IUPAC Name3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
SMILESC=C(Nc1ccc(C)c(-c2cnc(C3CCC3)c(C)c2)c1)c1cccc(SC)c1
InChIInChI=1S/C26H28N2S/c1-17-11-12-23(28-19(3)21-9-6-10-24(14-21)29-4)15-25(17)22-13-18(2)26(27-16-22)20-7-5-8-20/h6,9-16,20,28H,3,5,7-8H2,1-2,4H3
InChIKeyORTKPTNDHLCLKY-UHFFFAOYSA-N
XLogP7.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
CID 166668682
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
4-methyl-3-[(Z)-prop-1-enyl]-N-[1-(8,8,10-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-13-yl)ethenyl]aniline
CID 143030364
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
cyclohexyl-(3-methylsulfanylphenyl)methanone
CID 146007628
1-(3-fluoro-4-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839665
N-[4-methyl-3-[2-(propan-2-ylamino)quinazolin-6-yl]phenyl]cyclobutanecarboxamide
CID 67061464
1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 91141118

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline?
The IUPAC name of 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline (CID 155216148) is 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline.
What is the SMILES notation for 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline?
The canonical SMILES for 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline is C=C(Nc1ccc(C)c(-c2cnc(C3CCC3)c(C)c2)c1)c1cccc(SC)c1.
What is the InChIKey of 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline?
The InChIKey is ORTKPTNDHLCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S/c1-17-11-12-23(28-19(3)21-9-6-10-24(14-21)29-4)15-25(17)22-13-18(2)26(27-16-22)20-7-5-8-20/h6,9-16,20,28H,3,5,7-8H2,1-2,4H3.
What are the key properties of 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline?
3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline has a molecular weight of 400.59 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclobutyl-5-methyl-3-pyridinyl)-4-methyl-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline is sourced from PubChem (CID 155216148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).