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

C11H20N2O2S — CID 136984980

IUPACethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate
SMILESCCOC(=O)CC/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C11H20N2O2S/c1-4-15-9(14)5-7-12-10-13-11(2,3)6-8-16-10/h4-8H2,1-3H3,(H,12,13)
InChIKeyBYPSQIOLDUUSLC-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.80
Rot. Bonds4

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

ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate (PubChem CID 136984980) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate
PubChem CID136984980
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nameethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate
SMILESCCOC(=O)CC/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C11H20N2O2S/c1-4-15-9(14)5-7-12-10-13-11(2,3)6-8-16-10/h4-8H2,1-3H3,(H,12,13)
InChIKeyBYPSQIOLDUUSLC-UHFFFAOYSA-N
XLogP1.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

4-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]butanamide
CID 136757079
ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate
CID 136871756
methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate
CID 136984947
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl 2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]acetate
CID 137163257
4,4-dimethyl-N-(2-methylsulfinylethyl)-1,3-thiazolidin-2-imine
CID 137011046
N-(3-methoxycyclobutyl)-4,4-dimethyl-1,3-thiazinan-2-imine
CID 136696708
3-[(4,4-dimethyl-1,3-thiazolidin-2-ylidene)amino]-N,N-diethylpropan-1-amine
CID 135934621
ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
CID 66324041
CID 135037216
CID 135037216
ethyl 3-[(1-aminocyclopropanecarbonyl)amino]propanoate;hydrochloride
CID 119708251
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The IUPAC name of ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate (CID 136984980) is ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The canonical SMILES for ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate is CCOC(=O)CC/N=C1/NC(C)(C)CCS1.
What is the InChIKey of ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate?
The InChIKey is BYPSQIOLDUUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-4-15-9(14)5-7-12-10-13-11(2,3)6-8-16-10/h4-8H2,1-3H3,(H,12,13).
What are the key properties of ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate?
ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate has a molecular weight of 244.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate is sourced from PubChem (CID 136984980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).