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

C12H24N2S — CID 136757003

IUPAC4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine
SMILESCCC(CC)/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C12H24N2S/c1-5-10(6-2)13-11-14-12(4,7-3)8-9-15-11/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyQGHGCNPJCQEDFN-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.43
Rot. Bonds4

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

4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine (PubChem CID 136757003) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine
PubChem CID136757003
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine
SMILESCCC(CC)/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C12H24N2S/c1-5-10(6-2)13-11-14-12(4,7-3)8-9-15-11/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyQGHGCNPJCQEDFN-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine (CID 136757003) is 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine is CCC(CC)/N=C1/NC(C)(CC)CCS1.
What is the InChIKey of 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine?
The InChIKey is QGHGCNPJCQEDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-5-10(6-2)13-11-14-12(4,7-3)8-9-15-11/h10H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine?
4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine has a molecular weight of 228.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-N-pentan-3-yl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).