N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline

C18H20FNS — CID 63449265

IUPACN-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(CC)c1ccc(F)cc1
InChIInChI=1S/C18H20FNS/c1-3-13-21-18-8-6-5-7-17(18)20-16(4-2)14-9-11-15(19)12-10-14/h3,5-12,16,20H,1,4,13H2,2H3
InChIKeyAJUHELKNLNABJB-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.67
Rot. Bonds7

About N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline

N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63449265) has the molecular formula C18H20FNS and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
PubChem CID63449265
Molecular FormulaC18H20FNS
Molecular Weight301.43 g/mol
Exact Mass301.13
IUPAC NameN-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(CC)c1ccc(F)cc1
InChIInChI=1S/C18H20FNS/c1-3-13-21-18-8-6-5-7-17(18)20-16(4-2)14-9-11-15(19)12-10-14/h3,5-12,16,20H,1,4,13H2,2H3
InChIKeyAJUHELKNLNABJB-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.67
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

2-ethylsulfanyl-N-[1-(4-fluorophenyl)propyl]aniline
CID 63453355
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
N-[1-(4-fluorophenyl)propyl]-2-methylaniline
CID 43106862
N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
CID 79008915
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
3-fluoro-N-[1-(4-fluorophenyl)propyl]-2-methylaniline
CID 55194278
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
2,4-difluoro-N-[1-(4-fluorophenyl)propyl]aniline
CID 43095155
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline (CID 63449265) is N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(CC)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is AJUHELKNLNABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNS/c1-3-13-21-18-8-6-5-7-17(18)20-16(4-2)14-9-11-15(19)12-10-14/h3,5-12,16,20H,1,4,13H2,2H3.
What are the key properties of N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline?
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 301.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63449265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).