methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate

C12H22N2O2S — CID 106250281

IUPACmethyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
SMILESCCC1(CC)CN=C(NCCC(=O)OC)SC1
InChIInChI=1S/C12H22N2O2S/c1-4-12(5-2)8-14-11(17-9-12)13-7-6-10(15)16-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyTYYRGTQGPMTAGD-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate

methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate (PubChem CID 106250281) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
PubChem CID106250281
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate
SMILESCCC1(CC)CN=C(NCCC(=O)OC)SC1
InChIInChI=1S/C12H22N2O2S/c1-4-12(5-2)8-14-11(17-9-12)13-7-6-10(15)16-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyTYYRGTQGPMTAGD-UHFFFAOYSA-N
XLogP2.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate (CID 106250281) is methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate is CCC1(CC)CN=C(NCCC(=O)OC)SC1.
What is the InChIKey of methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate?
The InChIKey is TYYRGTQGPMTAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-12(5-2)8-14-11(17-9-12)13-7-6-10(15)16-3/h4-9H2,1-3H3,(H,13,14).
What are the key properties of methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate?
methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate has a molecular weight of 258.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]propanoate is sourced from PubChem (CID 106250281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).