methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate

C10H15NS — CID 142881467

IUPACmethyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
SMILESC=C/C=C(\C=C/C)/N=C(\C)SC
InChIInChI=1S/C10H15NS/c1-5-7-10(8-6-2)11-9(3)12-4/h5-8H,1H2,2-4H3/b8-6-,10-7+,11-9+
InChIKeyAOPQVDODQLXVKT-YSBYEXHCSA-N
MW181.30 g/mol
LogP3.41
Rot. Bonds3

About methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate

methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate (PubChem CID 142881467) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
PubChem CID142881467
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Namemethyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
SMILESC=C/C=C(\C=C/C)/N=C(\C)SC
InChIInChI=1S/C10H15NS/c1-5-7-10(8-6-2)11-9(3)12-4/h5-8H,1H2,2-4H3/b8-6-,10-7+,11-9+
InChIKeyAOPQVDODQLXVKT-YSBYEXHCSA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.41
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'}

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Related Compounds

(4E)-4-[(Z)-but-2-enylidene]-2-methyl-1,3-thiazole
CID 88886489
(4E)-2-methyl-4-[(2Z)-penta-2,4-dienylidene]-1,3-thiazole
CID 88886499
methyl N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 88997219
(5E)-5-[(Z)-but-2-enylidene]-2-methyl-4-methylidene-1,3-thiazole
CID 89272485
(4E)-4-[(Z)-but-2-enylidene]-2-methyl-5-methylidene-1,3-thiazole
CID 89277021
methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate
CID 90248677
(4E,5E)-5-(iodomethylidene)-2-methyl-4-prop-2-enylidene-1,3-thiazole
CID 117673548
5-Ethylidene-4-prop-2-enylidene-1,3-thiazole
CID 123457592
(4E,5E)-5-ethylidene-4-prop-2-enylidene-1,3-thiazole
CID 124173797
(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-thiazole
CID 129147821
(4E,5E)-2-methyl-4,5-bis(prop-2-enylidene)-1,3-thiazole
CID 129213350
(4E,5E)-4,5-di(ethylidene)-2-methyl-1,3-thiazole
CID 132261720

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The IUPAC name of methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate (CID 142881467) is methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate.
What is the SMILES notation for methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The canonical SMILES for methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate is C=C/C=C(\C=C/C)/N=C(\C)SC.
What is the InChIKey of methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The InChIKey is AOPQVDODQLXVKT-YSBYEXHCSA-N. The full InChI is InChI=1S/C10H15NS/c1-5-7-10(8-6-2)11-9(3)12-4/h5-8H,1H2,2-4H3/b8-6-,10-7+,11-9+.
What are the key properties of methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate has a molecular weight of 181.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate is sourced from PubChem (CID 142881467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).