N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine

C16H24N2O2S — CID 136984810

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
SMILESCOc1ccc(CC/N=C2/NC(C)(C)CCS2)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-16(2)8-10-21-15(18-16)17-9-7-12-5-6-13(19-3)14(11-12)20-4/h5-6,11H,7-10H2,1-4H3,(H,17,18)
InChIKeyPOAWJOIMUDZLFJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine (PubChem CID 136984810) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
PubChem CID136984810
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
SMILESCOc1ccc(CC/N=C2/NC(C)(C)CCS2)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-16(2)8-10-21-15(18-16)17-9-7-12-5-6-13(19-3)14(11-12)20-4/h5-6,11H,7-10H2,1-4H3,(H,17,18)
InChIKeyPOAWJOIMUDZLFJ-UHFFFAOYSA-N
XLogP3.11
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135934558
N-[2-(4-chlorophenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
CID 136984898
N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135938406
4-ethyl-4-methyl-N-(2-phenylethyl)-1,3-thiazinan-2-imine
CID 136757035
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-1H-quinolin-2-imine
CID 135401643
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
1-[(3,4-dimethoxyphenyl)methyl]-2,2,5,5-tetramethylpiperazine
CID 64840494
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
CID 135954986
3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135439409
4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine (CID 136984810) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine is COc1ccc(CC/N=C2/NC(C)(C)CCS2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine?
The InChIKey is POAWJOIMUDZLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2)8-10-21-15(18-16)17-9-7-12-5-6-13(19-3)14(11-12)20-4/h5-6,11H,7-10H2,1-4H3,(H,17,18).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine has a molecular weight of 308.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).