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

C9H15NS — CID 142887678

IUPAC[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate
SMILESC/C=C/C(=C\CC)S/C=N/C
InChIInChI=1S/C9H15NS/c1-4-6-9(7-5-2)11-8-10-3/h4,6-8H,5H2,1-3H3/b6-4+,9-7+,10-8+
InChIKeyWKBNJAPHHRFKMI-FCGWLDPVSA-N
MW169.29 g/mol
LogP3.25
Rot. Bonds4

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

[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate (PubChem CID 142887678) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Name[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate
PubChem CID142887678
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate
SMILESC/C=C/C(=C\CC)S/C=N/C
InChIInChI=1S/C9H15NS/c1-4-6-9(7-5-2)11-8-10-3/h4,6-8H,5H2,1-3H3/b6-4+,9-7+,10-8+
InChIKeyWKBNJAPHHRFKMI-FCGWLDPVSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.25
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 [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate with MolForge

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Related Compounds

[(E)-hex-2-en-2-yl] N-methylmethanimidothioate
CID 117744977
5-pent-2-enylidene-4H-1,3-thiazole
CID 123777847
[(2E,4E)-hexa-2,4-dien-3-yl] N-methylmethanimidothioate
CID 142942447
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
[(4Z)-hexa-1,4-dien-2-yl] N-methylmethanimidothioate
CID 145611060
[(Z)-4-methylpent-2-en-3-yl] N-methylmethanimidothioate
CID 155427976
[(2E)-penta-2,4-dien-2-yl] N-methylmethanimidothioate
CID 169564710
[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483189
N-[[(3Z,5Z)-octa-3,5-dienyl]sulfanylmethyl]methanimine
CID 143636412
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate
CID 145555073
[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl] N-methylmethanimidothioate
CID 155707553
[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
CID 171105449

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate?
The IUPAC name of [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate (CID 142887678) is [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate.
What is the SMILES notation for [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate?
The canonical SMILES for [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate is C/C=C/C(=C\CC)S/C=N/C.
What is the InChIKey of [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate?
The InChIKey is WKBNJAPHHRFKMI-FCGWLDPVSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-6-9(7-5-2)11-8-10-3/h4,6-8H,5H2,1-3H3/b6-4+,9-7+,10-8+.
What are the key properties of [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate?
[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate has a molecular weight of 169.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate is sourced from PubChem (CID 142887678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).