N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine

C12H24N2S — CID 136933357

IUPACN-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CC(C)C(C)C)N1
InChIInChI=1S/C12H24N2S/c1-5-11-6-7-15-12(14-11)13-8-10(4)9(2)3/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyMPZWGQKUXDSBMP-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.14
Rot. Bonds4

About N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine

N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine (PubChem CID 136933357) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine
PubChem CID136933357
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC NameN-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CC(C)C(C)C)N1
InChIInChI=1S/C12H24N2S/c1-5-11-6-7-15-12(14-11)13-8-10(4)9(2)3/h9-11H,5-8H2,1-4H3,(H,13,14)
InChIKeyMPZWGQKUXDSBMP-UHFFFAOYSA-N
XLogP3.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine?
The IUPAC name of N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine (CID 136933357) is N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine?
The canonical SMILES for N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine is CCC1CCS/C(=N\CC(C)C(C)C)N1.
What is the InChIKey of N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine?
The InChIKey is MPZWGQKUXDSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-5-11-6-7-15-12(14-11)13-8-10(4)9(2)3/h9-11H,5-8H2,1-4H3,(H,13,14).
What are the key properties of N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine?
N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine has a molecular weight of 228.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136933357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).