N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline

C19H23NS — CID 79008915

IUPACN-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(CC)Cc1ccccc1
InChIInChI=1S/C19H23NS/c1-3-14-21-19-13-9-8-12-18(19)20-17(4-2)15-16-10-6-5-7-11-16/h3,5-13,17,20H,1,4,14-15H2,2H3
InChIKeyOCJGFNSCANUSRK-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.40
Rot. Bonds8

About N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline

N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline (PubChem CID 79008915) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
PubChem CID79008915
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC NameN-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(CC)Cc1ccccc1
InChIInChI=1S/C19H23NS/c1-3-14-21-19-13-9-8-12-18(19)20-17(4-2)15-16-10-6-5-7-11-16/h3,5-13,17,20H,1,4,14-15H2,2H3
InChIKeyOCJGFNSCANUSRK-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
CID 63449265
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
[2-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007205
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
N-[1-(furan-2-yl)propan-2-yl]-2-prop-2-enylsulfanylaniline
CID 63086016
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63993459

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline (CID 79008915) is N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(CC)Cc1ccccc1.
What is the InChIKey of N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline?
The InChIKey is OCJGFNSCANUSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-3-14-21-19-13-9-8-12-18(19)20-17(4-2)15-16-10-6-5-7-11-16/h3,5-13,17,20H,1,4,14-15H2,2H3.
What are the key properties of N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline?
N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline has a molecular weight of 297.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 79008915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).