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

C18H21NS — CID 142044075

IUPACmethyl (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
InChIInChI=1S/C18H21NS/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2/h6-15H,1-4H2,5H3/b14-10-,15-11-,16-12+,17-13+,19-18-
InChIKeyRWBREGYPNXWIKS-JTJPWQMMSA-N
MW283.44 g/mol
LogP5.41
Rot. Bonds8

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

methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate (PubChem CID 142044075) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate.

Molecular Properties

Compound Namemethyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
PubChem CID142044075
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Namemethyl (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
InChIInChI=1S/C18H21NS/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2/h6-15H,1-4H2,5H3/b14-10-,15-11-,16-12+,17-13+,19-18-
InChIKeyRWBREGYPNXWIKS-JTJPWQMMSA-N
XLogP5.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.41
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 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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Launch Full Analysis

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;methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate
CID 142044074
methyl N-(5-chlorocyclohepta-1,2,4,6-tetraen-1-yl)-2-(1-chloroethenyl)-3-ethylpent-2-enimidothioate
CID 143946305
2-[(2E,4Z)-2-but-1-en-2-yl-3-ethylhexa-2,4-dienyl]sulfanyl-5-ethenyl-7-methyl-3H-azepine;molecular hydrogen
CID 144092692
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
(4E,5E)-2-cyclohexa-1,3-dien-1-yl-4,5-di(ethylidene)-1,3-thiazole
CID 163629756
2-[(2E,4Z)-2-but-1-en-2-yl-3-ethylhexa-2,4-dienyl]sulfanyl-5-ethenyl-7-methyl-3H-azepine
CID 144092693
(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 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 methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate (CID 142044075) is 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 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 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.
What is the InChIKey of methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
The InChIKey is RWBREGYPNXWIKS-JTJPWQMMSA-N. The full InChI is InChI=1S/C18H21NS/c1-6-10-14-16(12-8-3)18(20-5)19-17(13-9-4)15-11-7-2/h6-15H,1-4H2,5H3/b14-10-,15-11-,16-12+,17-13+,19-18-.
What are the key properties of methyl (2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienimidothioate?
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 283.44 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142044075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).