2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine

C16H23N3S — CID 143566331

IUPAC2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine
SMILESC/C=C/C(C)=C\N=C\CS/C1=N/C/C=C\C=C/C(C)N1
InChIInChI=1S/C16H23N3S/c1-4-8-14(2)13-17-11-12-20-16-18-10-7-5-6-9-15(3)19-16/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,19)/b7-5-,8-4+,9-6-,14-13-,17-11+
InChIKeyGXXQZACFVZDVPZ-WPPKYYNASA-N
MW289.45 g/mol
LogP3.73
Rot. Bonds4

About 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine

2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine (PubChem CID 143566331) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Name2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine
PubChem CID143566331
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine
SMILESC/C=C/C(C)=C\N=C\CS/C1=N/C/C=C\C=C/C(C)N1
InChIInChI=1S/C16H23N3S/c1-4-8-14(2)13-17-11-12-20-16-18-10-7-5-6-9-15(3)19-16/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,19)/b7-5-,8-4+,9-6-,14-13-,17-11+
InChIKeyGXXQZACFVZDVPZ-WPPKYYNASA-N
XLogP3.73
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine with MolForge

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Related Compounds

(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane
CID 145212487
N-[(1Z,3E)-2-methylpenta-1,3-dienyl]methanimine
CID 89119181
4-methyl-6-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,3,4-tetrahydropyridine
CID 142890007
trimethylsilyl N-(2-methylpenta-1,3-dienyl)ethanimidate
CID 91435960
ethane;N-[(1E,3Z)-2-methylpenta-1,3-dienyl]methanimine
CID 143747590
(NE)-N-[(4aS)-7-[(2Z,4E)-5-chlorohepta-2,4-dien-4-yl]-2-(2-cyclohexa-2,4-dien-1-yloxyethylimino)-1,4a,6,7,8,8a-hexahydroquinazolin-5-ylidene]hydroxylamine
CID 137246196
(2E,4Z,6E)-6-methyl-7-(propylideneamino)hepta-2,4,6-trien-3-amine
CID 166698919
N-[(1E,3Z)-2-pyrrolidin-3-ylpenta-1,3-dienyl]methanimine
CID 142494932
5-(1-phenylhepta-3,5-dienyl)cyclohepta-1,3-diene
CID 91290814
(4Z,6E)-3,5-dimethylocta-2,4,6-triene
CID 144536479
5-[(2Z)-4-methylpenta-2,4-dienyl]cyclohexa-1,3-diene
CID 163780403
N'-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboximidamide
CID 63178022

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine?
The IUPAC name of 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine (CID 143566331) is 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine.
What is the SMILES notation for 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine?
The canonical SMILES for 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine is C/C=C/C(C)=C\N=C\CS/C1=N/C/C=C\C=C/C(C)N1.
What is the InChIKey of 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine?
The InChIKey is GXXQZACFVZDVPZ-WPPKYYNASA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-8-14(2)13-17-11-12-20-16-18-10-7-5-6-9-15(3)19-16/h4-9,11,13,15H,10,12H2,1-3H3,(H,18,19)/b7-5-,8-4+,9-6-,14-13-,17-11+.
What are the key properties of 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine?
2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine has a molecular weight of 289.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z,7Z)-9-methyl-4,9-dihydro-1H-1,3-diazonin-2-yl]sulfanyl]-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine is sourced from PubChem (CID 143566331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).