4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine

C13H26N2S — CID 136757189

IUPAC4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine
SMILESCCCC(CC)/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C13H26N2S/c1-5-8-11(6-2)14-12-15-13(4,7-3)9-10-16-12/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyUCRCNSJWEPDVPC-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.82
Rot. Bonds5

About 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine

4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine (PubChem CID 136757189) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine
PubChem CID136757189
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine
SMILESCCCC(CC)/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C13H26N2S/c1-5-8-11(6-2)14-12-15-13(4,7-3)9-10-16-12/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyUCRCNSJWEPDVPC-UHFFFAOYSA-N
XLogP3.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.82
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 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine (CID 136757189) is 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine is CCCC(CC)/N=C1/NC(C)(CC)CCS1.
What is the InChIKey of 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine?
The InChIKey is UCRCNSJWEPDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-8-11(6-2)14-12-15-13(4,7-3)9-10-16-12/h11H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine?
4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine has a molecular weight of 242.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-hexan-3-yl-4-methyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).