ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate

C12H22N2O2S — CID 115361695

IUPACethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(C)(C)CS1
InChIInChI=1S/C12H22N2O2S/c1-4-16-10(15)6-5-7-13-11-14-8-12(2,3)9-17-11/h4-9H2,1-3H3,(H,13,14)
InChIKeyNGVVYNGILIVSOT-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate

ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate (PubChem CID 115361695) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
PubChem CID115361695
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nameethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNC1=NCC(C)(C)CS1
InChIInChI=1S/C12H22N2O2S/c1-4-16-10(15)6-5-7-13-11-14-8-12(2,3)9-17-11/h4-9H2,1-3H3,(H,13,14)
InChIKeyNGVVYNGILIVSOT-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

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate (CID 115361695) is ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate is CCOC(=O)CCCNC1=NCC(C)(C)CS1.
What is the InChIKey of ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
The InChIKey is NGVVYNGILIVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-16-10(15)6-5-7-13-11-14-8-12(2,3)9-17-11/h4-9H2,1-3H3,(H,13,14).
What are the key properties of ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate?
ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate 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 ethyl 4-[(5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]butanoate is sourced from PubChem (CID 115361695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).