2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one

C5H9N2OS+ — CID 23268915

IUPAC2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
SMILESC[N+]1=C(N)SCCC1=O
InChIInChI=1S/C5H8N2OS/c1-7-4(8)2-3-9-5(7)6/h6H,2-3H2,1H3/p+1
InChIKeyUYPTXSVPQMIUKL-UHFFFAOYSA-O
MW145.21 g/mol
LogP-0.39
Rot. Bonds

About 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one

2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one (PubChem CID 23268915) has the molecular formula C5H9N2OS+ and a molecular weight of 145.21 g/mol. Its IUPAC name is 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
PubChem CID23268915
Molecular FormulaC5H9N2OS+
Molecular Weight145.21 g/mol
Exact Mass145.04
IUPAC Name2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
SMILESC[N+]1=C(N)SCCC1=O
InChIInChI=1S/C5H8N2OS/c1-7-4(8)2-3-9-5(7)6/h6H,2-3H2,1H3/p+1
InChIKeyUYPTXSVPQMIUKL-UHFFFAOYSA-O
XLogP-0.39
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one 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 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The IUPAC name of 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one (CID 23268915) is 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one.
What is the SMILES notation for 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The canonical SMILES for 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one is C[N+]1=C(N)SCCC1=O.
What is the InChIKey of 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The InChIKey is UYPTXSVPQMIUKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2OS/c1-7-4(8)2-3-9-5(7)6/h6H,2-3H2,1H3/p+1.
What are the key properties of 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one has a molecular weight of 145.21 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one is sourced from PubChem (CID 23268915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).