3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine

C19H22N4S — CID 143614249

IUPAC3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(c2ccccc2)=NN1C(/C=C/C(C)=C\C=C/CC)=N/[H]
InChIInChI=1S/C19H22N4S/c1-3-4-6-9-15(2)12-13-18(20)23-19(21)24-14-17(22-23)16-10-7-5-8-11-16/h4-13,20-21H,3,14H2,1-2H3/b6-4-,13-12+,15-9-,20-18+,21-19-
InChIKeyAIKCFOMMLHKWLM-VUUGQJKQSA-N
MW338.48 g/mol
LogP4.82
Rot. Bonds5

About 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine

3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 143614249) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID143614249
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(c2ccccc2)=NN1C(/C=C/C(C)=C\C=C/CC)=N/[H]
InChIInChI=1S/C19H22N4S/c1-3-4-6-9-15(2)12-13-18(20)23-19(21)24-14-17(22-23)16-10-7-5-8-11-16/h4-13,20-21H,3,14H2,1-2H3/b6-4-,13-12+,15-9-,20-18+,21-19-
InChIKeyAIKCFOMMLHKWLM-VUUGQJKQSA-N
XLogP4.82
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine (CID 143614249) is 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine is [H]/N=C1\SCC(c2ccccc2)=NN1C(/C=C/C(C)=C\C=C/CC)=N/[H].
What is the InChIKey of 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is AIKCFOMMLHKWLM-VUUGQJKQSA-N. The full InChI is InChI=1S/C19H22N4S/c1-3-4-6-9-15(2)12-13-18(20)23-19(21)24-14-17(22-23)16-10-7-5-8-11-16/h4-13,20-21H,3,14H2,1-2H3/b6-4-,13-12+,15-9-,20-18+,21-19-.
What are the key properties of 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 338.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 143614249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).