3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine

C19H29N3S — CID 170909194

IUPAC3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(c2ccccc2)=NN1CCCCCCCCCC
InChIInChI=1S/C19H29N3S/c1-2-3-4-5-6-7-8-12-15-22-19(20)23-16-18(21-22)17-13-10-9-11-14-17/h9-11,13-14,20H,2-8,12,15-16H2,1H3/b20-19-
InChIKeyJKONDYYVVTXTOB-VXPUYCOJSA-N
MW331.53 g/mol
LogP5.51
Rot. Bonds10

About 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine

3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 170909194) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID170909194
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1\SCC(c2ccccc2)=NN1CCCCCCCCCC
InChIInChI=1S/C19H29N3S/c1-2-3-4-5-6-7-8-12-15-22-19(20)23-16-18(21-22)17-13-10-9-11-14-17/h9-11,13-14,20H,2-8,12,15-16H2,1H3/b20-19-
InChIKeyJKONDYYVVTXTOB-VXPUYCOJSA-N
XLogP5.51
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide
CID 170909187
3-[(2E,4Z,6Z)-4-methylnona-2,4,6-trienimidoyl]-5-phenyl-6H-1,3,4-thiadiazin-2-imine
CID 143614249
1,1'-biphenyl;hexadecane
CID 173308514
6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
CID 44789579
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
5-phenyl-1-tridecylimidazol-2-amine
CID 50941022
5-methyl-10-octadecylphenazine
CID 10813380
2-octadecyl-3H-isoindol-1-imine
CID 118268270
5-(4-phenylphenyl)-1-undecylimidazol-2-amine
CID 50941063
5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
CID 175254788
1-pentyl-5-phenylimidazol-2-amine
CID 6917245

Frequently Asked Questions

What is the IUPAC name of 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine (CID 170909194) is 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine is [H]/N=C1\SCC(c2ccccc2)=NN1CCCCCCCCCC.
What is the InChIKey of 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is JKONDYYVVTXTOB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H29N3S/c1-2-3-4-5-6-7-8-12-15-22-19(20)23-16-18(21-22)17-13-10-9-11-14-17/h9-11,13-14,20H,2-8,12,15-16H2,1H3/b20-19-.
What are the key properties of 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 331.53 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 170909194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).