[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate

C8H13NS — CID 142942447

IUPAC[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate
SMILESC/C=C/C(=C\C)S/C=N/C
InChIInChI=1S/C8H13NS/c1-4-6-8(5-2)10-7-9-3/h4-7H,1-3H3/b6-4+,8-5+,9-7+
InChIKeyPEEHZSDCGBPWDC-MRTDFIMESA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds3

About [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate

[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate (PubChem CID 142942447) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate
PubChem CID142942447
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate
SMILESC/C=C/C(=C\C)S/C=N/C
InChIInChI=1S/C8H13NS/c1-4-6-8(5-2)10-7-9-3/h4-7H,1-3H3/b6-4+,8-5+,9-7+
InChIKeyPEEHZSDCGBPWDC-MRTDFIMESA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.86
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

(5E)-5-[(2Z)-penta-2,4-dienylidene]-4H-1,3-thiazole
CID 88929695
N-[(2E,4Z)-2-methylsulfanylhexa-2,4-dienyl]methanimine
CID 132263538
[(2E,4Z)-hexa-2,4-dien-2-yl] N-ethylmethanimidothioate
CID 139443844
[(Z)-but-2-en-2-yl] N-methylmethanimidothioate
CID 139565652
[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate
CID 142887678
(5Z,7Z)-9-methylidene-4H-1,3-thiazonine
CID 156341383
prop-2-enyl N-methylmethanimidothioate
CID 163608318
[(2E)-penta-2,4-dien-2-yl] N-methylmethanimidothioate
CID 169564710
[(2E)-penta-2,4-dien-2-yl] N-(iodoiminomethyl)methanimidothioate
CID 173849451
methyl (2Z)-N-methyl-2-methylsulfanylpenta-2,4-dienimidothioate
CID 15350944
methyl (2E)-N-methyl-2-methylsulfanylpenta-2,4-dienimidothioate
CID 101941155

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate?
The IUPAC name of [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate (CID 142942447) is [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate is C/C=C/C(=C\C)S/C=N/C.
What is the InChIKey of [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate?
The InChIKey is PEEHZSDCGBPWDC-MRTDFIMESA-N. The full InChI is InChI=1S/C8H13NS/c1-4-6-8(5-2)10-7-9-3/h4-7H,1-3H3/b6-4+,8-5+,9-7+.
What are the key properties of [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate?
[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate is sourced from PubChem (CID 142942447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).