N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline

C18H21NS — CID 63448693

IUPACN-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1ccccc1C
InChIInChI=1S/C18H21NS/c1-4-13-20-18-12-8-7-11-17(18)19-15(3)16-10-6-5-9-14(16)2/h4-12,15,19H,1,13H2,2-3H3
InChIKeyASJXQJGHKWOUMB-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.45
Rot. Bonds6

About N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline

N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63448693) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
PubChem CID63448693
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1ccccc1C
InChIInChI=1S/C18H21NS/c1-4-13-20-18-12-8-7-11-17(18)19-15(3)16-10-6-5-9-14(16)2/h4-12,15,19H,1,13H2,2-3H3
InChIKeyASJXQJGHKWOUMB-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.45
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-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
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
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
2-prop-2-enylsulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64992944
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
[2-[1-(2-methylphenyl)ethylamino]phenyl]methanol
CID 43743253
N-[1-(furan-2-yl)propan-2-yl]-2-prop-2-enylsulfanylaniline
CID 63086016
N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
CID 79008915
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
CID 63449265

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline (CID 63448693) is N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(C)c1ccccc1C.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is ASJXQJGHKWOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-4-13-20-18-12-8-7-11-17(18)19-15(3)16-10-6-5-9-14(16)2/h4-12,15,19H,1,13H2,2-3H3.
What are the key properties of N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline?
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 283.44 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63448693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).