N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine

C15H21ClN2S — CID 136757120

IUPACN-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\C(C)c2cccc(Cl)c2)N1
InChIInChI=1S/C15H21ClN2S/c1-4-15(3)8-9-19-14(18-15)17-11(2)12-6-5-7-13(16)10-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyLCVVCSHMKQTIBV-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.65
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine

N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine (PubChem CID 136757120) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
PubChem CID136757120
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\C(C)c2cccc(Cl)c2)N1
InChIInChI=1S/C15H21ClN2S/c1-4-15(3)8-9-19-14(18-15)17-11(2)12-6-5-7-13(16)10-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyLCVVCSHMKQTIBV-UHFFFAOYSA-N
XLogP4.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.65
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-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine (CID 136757120) is N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine is CCC1(C)CCS/C(=N\C(C)c2cccc(Cl)c2)N1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine?
The InChIKey is LCVVCSHMKQTIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-4-15(3)8-9-19-14(18-15)17-11(2)12-6-5-7-13(16)10-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine?
N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine has a molecular weight of 296.87 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).