3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide

C13H18IN3S — CID 170909187

IUPAC3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide
SMILESI.[H]/N=C1\SCC(c2ccccc2)=NN1CCCC
InChIInChI=1S/C13H17N3S.HI/c1-2-3-9-16-13(14)17-10-12(15-16)11-7-5-4-6-8-11;/h4-8,14H,2-3,9-10H2,1H3;1H/b14-13-;
InChIKeyKXUUYKQBHCADKT-HPWRNOGASA-N
MW375.28 g/mol
LogP3.79
Rot. Bonds4

About 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide

3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide (PubChem CID 170909187) has the molecular formula C13H18IN3S and a molecular weight of 375.28 g/mol. Its IUPAC name is 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide.

Molecular Properties

Compound Name3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide
PubChem CID170909187
Molecular FormulaC13H18IN3S
Molecular Weight375.28 g/mol
Exact Mass375.03
IUPAC Name3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide
SMILESI.[H]/N=C1\SCC(c2ccccc2)=NN1CCCC
InChIInChI=1S/C13H17N3S.HI/c1-2-3-9-16-13(14)17-10-12(15-16)11-7-5-4-6-8-11;/h4-8,14H,2-3,9-10H2,1H3;1H/b14-13-;
InChIKeyKXUUYKQBHCADKT-HPWRNOGASA-N
XLogP3.79
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
CID 170909194
3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
CID 170909236
6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
CID 44789579
6-phenyl-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine
CID 44723867
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295443
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
2-butyl-3-phenylpyrido[4,3-b]quinoxalin-1-imine
CID 102226472
3-phenyl-4-propyl-1,2,4-oxadiazol-5-imine
CID 132603793
2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
1,1'-biphenyl;hexadecane
CID 173308514

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide?
The IUPAC name of 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide (CID 170909187) is 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide.
What is the SMILES notation for 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide?
The canonical SMILES for 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide is I.[H]/N=C1\SCC(c2ccccc2)=NN1CCCC.
What is the InChIKey of 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide?
The InChIKey is KXUUYKQBHCADKT-HPWRNOGASA-N. The full InChI is InChI=1S/C13H17N3S.HI/c1-2-3-9-16-13(14)17-10-12(15-16)11-7-5-4-6-8-11;/h4-8,14H,2-3,9-10H2,1H3;1H/b14-13-;.
What are the key properties of 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide?
3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide has a molecular weight of 375.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine;hydroiodide is sourced from PubChem (CID 170909187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).