4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine

C13H26N2OS — CID 136765003

IUPAC4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine
SMILESCC(C)COCCC/N=C1/NC(C)C(C)CS1
InChIInChI=1S/C13H26N2OS/c1-10(2)8-16-7-5-6-14-13-15-12(4)11(3)9-17-13/h10-12H,5-9H2,1-4H3,(H,14,15)
InChIKeyANPPLYHBEFQGFI-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.77
Rot. Bonds6

About 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine

4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine (PubChem CID 136765003) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine
PubChem CID136765003
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine
SMILESCC(C)COCCC/N=C1/NC(C)C(C)CS1
InChIInChI=1S/C13H26N2OS/c1-10(2)8-16-7-5-6-14-13-15-12(4)11(3)9-17-13/h10-12H,5-9H2,1-4H3,(H,14,15)
InChIKeyANPPLYHBEFQGFI-UHFFFAOYSA-N
XLogP2.77
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine (CID 136765003) is 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine is CC(C)COCCC/N=C1/NC(C)C(C)CS1.
What is the InChIKey of 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine?
The InChIKey is ANPPLYHBEFQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-10(2)8-16-7-5-6-14-13-15-12(4)11(3)9-17-13/h10-12H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine?
4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine has a molecular weight of 258.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136765003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).