2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide

C6H7BrN2S — CID 586978

IUPAC2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
SMILES[Br-].c1cnc2[n+](c1)CCS2
InChIInChI=1S/C6H7N2S.BrH/c1-2-7-6-8(3-1)4-5-9-6;/h1-3H,4-5H2;1H/q+1;/p-1
InChIKeyOCNUEQVGSWMDQU-UHFFFAOYSA-M
MW219.11 g/mol
LogP-2.52
Rot. Bonds

About 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide

2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide (PubChem CID 586978) has the molecular formula C6H7BrN2S and a molecular weight of 219.11 g/mol. Its IUPAC name is 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide.

Molecular Properties

Compound Name2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
PubChem CID586978
Molecular FormulaC6H7BrN2S
Molecular Weight219.11 g/mol
Exact Mass217.95
IUPAC Name2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
SMILES[Br-].c1cnc2[n+](c1)CCS2
InChIInChI=1S/C6H7N2S.BrH/c1-2-7-6-8(3-1)4-5-9-6;/h1-3H,4-5H2;1H/q+1;/p-1
InChIKeyOCNUEQVGSWMDQU-UHFFFAOYSA-M
XLogP-2.52
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide with MolForge

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

Launch Full Analysis

Related Compounds

2-(Methylsulfanyl)pyrimidine
CID 522772
2-(Pyrimidin-2-ylthio)-1-(pyrrolidin-1-yl)ethanone
CID 1084805
2-(Ethylsulfanyl)pyrimidine
CID 12764701
Thiazolo(3,2-a)pyrimidin-4-ium, 2,3-dihydro-5,7-diamino-, bromide
CID 13285547
2-(2-Pyrimidinylsulfanyl)acetonitrile
CID 1811423
Pyrimidine, 2-[(1-methylethyl)thio]-
CID 20275280
2-(Fluoromethylsulfanyl)pyrimidine
CID 10678370
2-(3,3-Difluoroprop-2-enylsulfanyl)pyrimidine
CID 11095352
Fluor oethylthiopyrimidine
CID 119088079
[1,3]Thiazolo[3,2-a]pyrimidin-4-ium
CID 853417
2-(Allylthio)pyrimidine
CID 3680572
2-Ethenylthio-pyrimidine
CID 11789271

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The IUPAC name of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide (CID 586978) is 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide.
What is the SMILES notation for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The canonical SMILES for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide is [Br-].c1cnc2[n+](c1)CCS2.
What is the InChIKey of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The InChIKey is OCNUEQVGSWMDQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N2S.BrH/c1-2-7-6-8(3-1)4-5-9-6;/h1-3H,4-5H2;1H/q+1;/p-1.
What are the key properties of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide has a molecular weight of 219.11 g/mol, XLogP of -2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide is sourced from PubChem (CID 586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).