N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine

C14H19NS — CID 145351625

IUPACN-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine
SMILESC=C(C)/C=N/C(=C)C1=CC=C(SCC)CC1
InChIInChI=1S/C14H19NS/c1-5-16-14-8-6-13(7-9-14)12(4)15-10-11(2)3/h6,8,10H,2,4-5,7,9H2,1,3H3/b15-10+
InChIKeySLDXCDXLSGZCPZ-XNTDXEJSSA-N
MW233.38 g/mol
LogP4.50
Rot. Bonds5

About N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine

N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine (PubChem CID 145351625) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine.

Molecular Properties

Compound NameN-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine
PubChem CID145351625
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine
SMILESC=C(C)/C=N/C(=C)C1=CC=C(SCC)CC1
InChIInChI=1S/C14H19NS/c1-5-16-14-8-6-13(7-9-14)12(4)15-10-11(2)3/h6,8,10H,2,4-5,7,9H2,1,3H3/b15-10+
InChIKeySLDXCDXLSGZCPZ-XNTDXEJSSA-N
XLogP4.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine with MolForge

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Related Compounds

3,4-Di(ethylidene)-8-thia-2-azaspiro[4.5]dec-1-ene
CID 90696250
2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
CID 123342814
2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methylbut-2-en-1-imine
CID 124030985
N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine;ethane
CID 143157766
2,3,8,9-tetrahydro-1H-thiopyrano[2,3-c]quinoline
CID 144490301
2-[2-(5-ethyl-3-methylidenecyclohexa-1,5-dien-1-yl)ethyl]-5-methylidene-2H-1,3-thiazole
CID 137031951
(1E,11Z)-2-methyl-3-thia-9-azabicyclo[10.4.0]hexadeca-1,9,11,13,15-pentaene
CID 141866964

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine?
The IUPAC name of N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine (CID 145351625) is N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine.
What is the SMILES notation for N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine?
The canonical SMILES for N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine is C=C(C)/C=N/C(=C)C1=CC=C(SCC)CC1.
What is the InChIKey of N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine?
The InChIKey is SLDXCDXLSGZCPZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19NS/c1-5-16-14-8-6-13(7-9-14)12(4)15-10-11(2)3/h6,8,10H,2,4-5,7,9H2,1,3H3/b15-10+.
What are the key properties of N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine?
N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine has a molecular weight of 233.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine is sourced from PubChem (CID 145351625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).