5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline

C17H20N2S — CID 11161917

IUPAC5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline
SMILESC=CCNCc1ccccc1Sc1ccc(C)cc1N
InChIInChI=1S/C17H20N2S/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-9-8-13(2)11-15(17)18/h3-9,11,19H,1,10,12,18H2,2H3
InChIKeyXEZCTGHRWRPHGS-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.00
Rot. Bonds6

About 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline

5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline (PubChem CID 11161917) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline
PubChem CID11161917
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline
SMILESC=CCNCc1ccccc1Sc1ccc(C)cc1N
InChIInChI=1S/C17H20N2S/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-9-8-13(2)11-15(17)18/h3-9,11,19H,1,10,12,18H2,2H3
InChIKeyXEZCTGHRWRPHGS-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline?
The IUPAC name of 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline (CID 11161917) is 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline.
What is the SMILES notation for 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline?
The canonical SMILES for 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline is C=CCNCc1ccccc1Sc1ccc(C)cc1N.
What is the InChIKey of 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline?
The InChIKey is XEZCTGHRWRPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-9-8-13(2)11-15(17)18/h3-9,11,19H,1,10,12,18H2,2H3.
What are the key properties of 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline?
5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline has a molecular weight of 284.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(prop-2-enylamino)methyl]phenyl]sulfanylaniline is sourced from PubChem (CID 11161917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).