[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate

C13H21NS — CID 143082622

IUPAC[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate
SMILESC=CC=CC/C(=C\C)CS/C(C)=N/CC
InChIInChI=1S/C13H21NS/c1-5-8-9-10-13(6-2)11-15-12(4)14-7-3/h5-6,8-9H,1,7,10-11H2,2-4H3/b9-8?,13-6+,14-12+
InChIKeyHDQRIBRKKRNXRW-ZFOQDVGISA-N
MW223.38 g/mol
LogP4.24
Rot. Bonds6

About [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate

[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate (PubChem CID 143082622) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate.

Molecular Properties

Compound Name[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate
PubChem CID143082622
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate
SMILESC=CC=CC/C(=C\C)CS/C(C)=N/CC
InChIInChI=1S/C13H21NS/c1-5-8-9-10-13(6-2)11-15-12(4)14-7-3/h5-6,8-9H,1,7,10-11H2,2-4H3/b9-8?,13-6+,14-12+
InChIKeyHDQRIBRKKRNXRW-ZFOQDVGISA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate with MolForge

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Related Compounds

(7,7,7-trifluoro-3-prop-1-enylhepta-1,3,5-trien-2-yl) N-ethylethanimidothioate
CID 91235729
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
CID 88860328
(4Z,5E)-4-ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine
CID 89510178
2,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89834119
6-Ethyl-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 89834153
ethyl N-[(Z)-pent-2-enyl]ethanimidothioate
CID 121330080
2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate
CID 123514781
N-methyl-3-(2-methylidenebutylidene)thiophen-2-imine
CID 123529924
4-Ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine
CID 123980966
pent-4-en-2-yl N-ethylethanimidothioate
CID 126621407
methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
CID 130183519

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate?
The IUPAC name of [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate (CID 143082622) is [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate.
What is the SMILES notation for [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate?
The canonical SMILES for [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate is C=CC=CC/C(=C\C)CS/C(C)=N/CC.
What is the InChIKey of [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate?
The InChIKey is HDQRIBRKKRNXRW-ZFOQDVGISA-N. The full InChI is InChI=1S/C13H21NS/c1-5-8-9-10-13(6-2)11-15-12(4)14-7-3/h5-6,8-9H,1,7,10-11H2,2-4H3/b9-8?,13-6+,14-12+.
What are the key properties of [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate?
[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate has a molecular weight of 223.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate is sourced from PubChem (CID 143082622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).