4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine

C12H21F3N2S — CID 136993393

IUPAC4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2S/c1-11(2,3)9-5-8-18-10(17-9)16-7-4-6-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyCZBLBWBLSJRHFB-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.83
Rot. Bonds3

About 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine

4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (PubChem CID 136993393) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
PubChem CID136993393
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2S/c1-11(2,3)9-5-8-18-10(17-9)16-7-4-6-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyCZBLBWBLSJRHFB-UHFFFAOYSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-(5-methylhexyl)-1,3-thiazinan-2-imine
CID 136848377
4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine
CID 136952786
4-tert-butyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazinan-2-imine
CID 136848061
4-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,3-thiazinan-2-imine
CID 136848611
4-tert-butyl-N-(2-phenylethyl)-1,3-thiazinan-2-imine
CID 136848036
4-tert-butyl-N-[(2-methylcyclopropyl)methyl]-1,3-thiazinan-2-imine
CID 136848441
4-tert-butyl-N-[(2-methylphenyl)methyl]-1,3-thiazinan-2-imine
CID 136848101
4-tert-butyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazinan-2-imine
CID 136848574
1-[[(4-tert-butyl-1,3-thiazinan-2-ylidene)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 136848488
4-tert-butyl-N-[(1-ethylcyclobutyl)methyl]-1,3-thiazinan-2-imine
CID 136993429
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747257
4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
CID 136848612

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (CID 136993393) is 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is CC(C)(C)C1CCS/C(=N\CCCC(F)(F)F)N1.
What is the InChIKey of 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The InChIKey is CZBLBWBLSJRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-11(2,3)9-5-8-18-10(17-9)16-7-4-6-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine has a molecular weight of 282.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136993393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).