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

C12H21NS — CID 142881466

IUPACethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
SMILESC=C/C=C(\C=C/C)/N=C(\C)SC.CC
InChIInChI=1S/C10H15NS.C2H6/c1-5-7-10(8-6-2)11-9(3)12-4;1-2/h5-8H,1H2,2-4H3;1-2H3/b8-6-,10-7+,11-9+;
InChIKeySLLBMTVDENQPCD-VGUIXGTFSA-N
MW211.37 g/mol
LogP4.44
Rot. Bonds3

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

ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate (PubChem CID 142881466) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate.

Molecular Properties

Compound Nameethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
PubChem CID142881466
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Nameethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
SMILESC=C/C=C(\C=C/C)/N=C(\C)SC.CC
InChIInChI=1S/C10H15NS.C2H6/c1-5-7-10(8-6-2)11-9(3)12-4;1-2/h5-8H,1H2,2-4H3;1-2H3/b8-6-,10-7+,11-9+;
InChIKeySLLBMTVDENQPCD-VGUIXGTFSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.44
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
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
(4E,5E)-2-methylsulfanyl-4,5-bis(prop-2-enylidene)-1,3-thiazole
CID 135242948
(4E,5E)-4-ethylidene-5-prop-2-enylidene-1,3-thiazole
CID 138519855

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The IUPAC name of ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate (CID 142881466) is ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate.
What is the SMILES notation for ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The canonical SMILES for ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate is C=C/C=C(\C=C/C)/N=C(\C)SC.CC.
What is the InChIKey of ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
The InChIKey is SLLBMTVDENQPCD-VGUIXGTFSA-N. The full InChI is InChI=1S/C10H15NS.C2H6/c1-5-7-10(8-6-2)11-9(3)12-4;1-2/h5-8H,1H2,2-4H3;1-2H3/b8-6-,10-7+,11-9+;.
What are the key properties of ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate?
ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate has a molecular weight of 211.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate is sourced from PubChem (CID 142881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).