ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate

C24H39NS — CID 142044074

IUPACethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
SMILESC=C/C=C\C(=C/C=C)\N=C(SC)/C(/C=C\C=C)=C/C=C.CC.CC.CC
InChIInChI=1S/C18H21NS.3C2H6/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2;3*1-2/h6-15H,1-4H2,5H3;3*1-2H3/b14-10-,15-11-,16-12+,17-13+,19-18-;;;
InChIKeyCULGDSKHACRQEW-TUXRIHSCSA-N
MW373.65 g/mol
LogP8.49
Rot. Bonds8

About ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate

ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate (PubChem CID 142044074) has the molecular formula C24H39NS and a molecular weight of 373.65 g/mol. Its IUPAC name is ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate.

Molecular Properties

Compound Nameethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
PubChem CID142044074
Molecular FormulaC24H39NS
Molecular Weight373.65 g/mol
Exact Mass373.28
IUPAC Nameethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
SMILESC=C/C=C\C(=C/C=C)\N=C(SC)/C(/C=C\C=C)=C/C=C.CC.CC.CC
InChIInChI=1S/C18H21NS.3C2H6/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2;3*1-2/h6-15H,1-4H2,5H3;3*1-2H3/b14-10-,15-11-,16-12+,17-13+,19-18-;;;
InChIKeyCULGDSKHACRQEW-TUXRIHSCSA-N
XLogP8.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 58.49
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': 'polyene', 'substructure': 'N/A'}

Analyze ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate with MolForge

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Related Compounds

(4E,5E)-2-[(3E,5E)-6-propan-2-ylsulfanylocta-1,3,5,7-tetraen-3-yl]-4,5-bis(prop-2-enylidene)-1,3-thiazole
CID 137390730
ethane;(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513129
methyl N-[(3Z)-5-ethenylhepta-1,3,6-trien-4-yl]propanimidothioate
CID 156185638
methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
CID 142044075
(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513130

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
The IUPAC name of ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate (CID 142044074) is ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate.
What is the SMILES notation for ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
The canonical SMILES for ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate is C=C/C=C\C(=C/C=C)\N=C(SC)/C(/C=C\C=C)=C/C=C.CC.CC.CC.
What is the InChIKey of ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
The InChIKey is CULGDSKHACRQEW-TUXRIHSCSA-N. The full InChI is InChI=1S/C18H21NS.3C2H6/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2;3*1-2/h6-15H,1-4H2,5H3;3*1-2H3/b14-10-,15-11-,16-12+,17-13+,19-18-;;;.
What are the key properties of ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate has a molecular weight of 373.65 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate is sourced from PubChem (CID 142044074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).