1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate

C12H17NS — CID 166459031

IUPAC1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C1=CC=C(CC)CC1
InChIInChI=1S/C12H17NS/c1-4-11-5-7-12(8-6-11)10(2)14-9-13-3/h5,7,9H,2,4,6,8H2,1,3H3/b13-9+
InChIKeyQTDFHBJGGMGOMG-UKTHLTGXSA-N
MW207.34 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate

1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate (PubChem CID 166459031) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate.

Molecular Properties

Compound Name1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate
PubChem CID166459031
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C1=CC=C(CC)CC1
InChIInChI=1S/C12H17NS/c1-4-11-5-7-12(8-6-11)10(2)14-9-13-3/h5,7,9H,2,4,6,8H2,1,3H3/b13-9+
InChIKeyQTDFHBJGGMGOMG-UKTHLTGXSA-N
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate;ethane
CID 145555072
[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
CID 171105189
[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483189
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate
CID 145555073

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate?
The IUPAC name of 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate (CID 166459031) is 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate.
What is the SMILES notation for 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate?
The canonical SMILES for 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate is C=C(S/C=N/C)C1=CC=C(CC)CC1.
What is the InChIKey of 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate?
The InChIKey is QTDFHBJGGMGOMG-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-11-5-7-12(8-6-11)10(2)14-9-13-3/h5,7,9H,2,4,6,8H2,1,3H3/b13-9+.
What are the key properties of 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate?
1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate has a molecular weight of 207.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate is sourced from PubChem (CID 166459031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).