N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine

C22H21NS — CID 144612802

IUPACN-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine
SMILESC=CNC(=C)c1cccc2cccc(CSc3ccc(C)cc3)c12
InChIInChI=1S/C22H21NS/c1-4-23-17(3)21-10-6-8-18-7-5-9-19(22(18)21)15-24-20-13-11-16(2)12-14-20/h4-14,23H,1,3,15H2,2H3
InChIKeyRKUHLEJABQJIJY-UHFFFAOYSA-N
MW331.48 g/mol
LogP6.14
Rot. Bonds6

About N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine

N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine (PubChem CID 144612802) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine.

Molecular Properties

Compound NameN-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine
PubChem CID144612802
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC NameN-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine
SMILESC=CNC(=C)c1cccc2cccc(CSc3ccc(C)cc3)c12
InChIInChI=1S/C22H21NS/c1-4-23-17(3)21-10-6-8-18-7-5-9-19(22(18)21)15-24-20-13-11-16(2)12-14-20/h4-14,23H,1,3,15H2,2H3
InChIKeyRKUHLEJABQJIJY-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine?
The IUPAC name of N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine (CID 144612802) is N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine.
What is the SMILES notation for N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine?
The canonical SMILES for N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine is C=CNC(=C)c1cccc2cccc(CSc3ccc(C)cc3)c12.
What is the InChIKey of N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine?
The InChIKey is RKUHLEJABQJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NS/c1-4-23-17(3)21-10-6-8-18-7-5-9-19(22(18)21)15-24-20-13-11-16(2)12-14-20/h4-14,23H,1,3,15H2,2H3.
What are the key properties of N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine?
N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine has a molecular weight of 331.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-1-[8-[(4-methylphenyl)sulfanylmethyl]naphthalen-1-yl]ethenamine is sourced from PubChem (CID 144612802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).