methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate

C11H20N2O2S — CID 136757113

IUPACmethyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate
SMILESCCC1(C)CCS/C(=N\C(C)C(=O)OC)N1
InChIInChI=1S/C11H20N2O2S/c1-5-11(3)6-7-16-10(13-11)12-8(2)9(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyGYRKHSOBUHVCRN-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate

methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate (PubChem CID 136757113) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate
PubChem CID136757113
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Namemethyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate
SMILESCCC1(C)CCS/C(=N\C(C)C(=O)OC)N1
InChIInChI=1S/C11H20N2O2S/c1-5-11(3)6-7-16-10(13-11)12-8(2)9(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyGYRKHSOBUHVCRN-UHFFFAOYSA-N
XLogP1.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The IUPAC name of methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate (CID 136757113) is methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate.
What is the SMILES notation for methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The canonical SMILES for methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate is CCC1(C)CCS/C(=N\C(C)C(=O)OC)N1.
What is the InChIKey of methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The InChIKey is GYRKHSOBUHVCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-5-11(3)6-7-16-10(13-11)12-8(2)9(14)15-4/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate?
methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate has a molecular weight of 244.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propanoate is sourced from PubChem (CID 136757113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).