N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline

C17H18FNS — CID 63646242

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1ccc(C)c(F)c1
InChIInChI=1S/C17H18FNS/c1-3-10-20-17-7-5-4-6-16(17)19-12-14-9-8-13(2)15(18)11-14/h3-9,11,19H,1,10,12H2,2H3
InChIKeyOHXAWCAIMUAAIA-UHFFFAOYSA-N
MW287.40 g/mol
LogP5.02
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline

N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63646242) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
PubChem CID63646242
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1ccc(C)c(F)c1
InChIInChI=1S/C17H18FNS/c1-3-10-20-17-7-5-4-6-16(17)19-12-14-9-8-13(2)15(18)11-14/h3-9,11,19H,1,10,12H2,2H3
InChIKeyOHXAWCAIMUAAIA-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.40
LogP ≤ 55.02
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-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63051218
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888
N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
2-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55244992
1-N-[(3-fluoro-4-methylphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 55226677
N-[(3-fluoro-4-methylphenyl)methyl]-2-propylaniline
CID 63645034
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050545
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
CID 115743491

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline (CID 63646242) is N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is OHXAWCAIMUAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS/c1-3-10-20-17-7-5-4-6-16(17)19-12-14-9-8-13(2)15(18)11-14/h3-9,11,19H,1,10,12H2,2H3.
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline?
N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 287.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63646242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).