2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline

C16H18N2S — CID 54862461

IUPAC2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
SMILESC=CCSc1ccccc1NC(C)c1ccncc1
InChIInChI=1S/C16H18N2S/c1-3-12-19-16-7-5-4-6-15(16)18-13(2)14-8-10-17-11-9-14/h3-11,13,18H,1,12H2,2H3
InChIKeyYJKGDTPKGSWDRY-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.53
Rot. Bonds6

About 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline

2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 54862461) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
PubChem CID54862461
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
SMILESC=CCSc1ccccc1NC(C)c1ccncc1
InChIInChI=1S/C16H18N2S/c1-3-12-19-16-7-5-4-6-15(16)18-13(2)14-8-10-17-11-9-14/h3-11,13,18H,1,12H2,2H3
InChIKeyYJKGDTPKGSWDRY-UHFFFAOYSA-N
XLogP4.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
2-prop-2-enylsulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64992944
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline
CID 65196774
N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63993459
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
2-chloro-N-(1-pyridin-4-ylethyl)aniline
CID 43194712
N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 115889029
2-propyl-N-(1-pyridin-4-ylethyl)aniline
CID 43687389
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline (CID 54862461) is 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline is C=CCSc1ccccc1NC(C)c1ccncc1.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is YJKGDTPKGSWDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-3-12-19-16-7-5-4-6-15(16)18-13(2)14-8-10-17-11-9-14/h3-11,13,18H,1,12H2,2H3.
What are the key properties of 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 270.40 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 54862461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).