2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide

C6H9BrN4S — CID 13285547

IUPAC2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide
SMILESNc1cc(N)[n+]2c(n1)SCC2.[Br-]
InChIInChI=1S/C6H8N4S.BrH/c7-4-3-5(8)10-1-2-11-6(10)9-4;/h3H,1-2H2,(H3,7,8);1H
InChIKeyPDRAANAQZYWCBL-UHFFFAOYSA-N
MW249.14 g/mol
LogP-3.36
Rot. Bonds

About 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide

2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide (PubChem CID 13285547) has the molecular formula C6H9BrN4S and a molecular weight of 249.14 g/mol. Its IUPAC name is 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide.

Molecular Properties

Compound Name2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide
PubChem CID13285547
Molecular FormulaC6H9BrN4S
Molecular Weight249.14 g/mol
Exact Mass247.97
IUPAC Name2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide
SMILESNc1cc(N)[n+]2c(n1)SCC2.[Br-]
InChIInChI=1S/C6H8N4S.BrH/c7-4-3-5(8)10-1-2-11-6(10)9-4;/h3H,1-2H2,(H3,7,8);1H
InChIKeyPDRAANAQZYWCBL-UHFFFAOYSA-N
XLogP-3.36
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 5-3.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyrimido(2,1-b)thiazin-5-ium, 3,4-dihydro-6,8-diamino-, chloride
CID 13285549
N4,N4-dimethyl-2-(methylthio)pyrimidine-4,6-diamine
CID 816994
6,8-diamino-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium
CID 3702829
2,3-Dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine
CID 13285548
2-{[2-(Dimethylamino)ethyl]sulfanyl}-6-imino-1,6-dihydropyrimidin-4-amine
CID 823523
7-Methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5-amine bromide
CID 126478658
2,3-Dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
CID 586978
2H,3H-1,3-thiazolino[3,2-a]pyrimidine, bromide
CID 6097072
2-(Ethylthio)pyrimidine-4,6-diamine
CID 865019
2-Methylsulfanyl-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 13394193
N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 58154336
2-Propan-2-ylsulfanylpyrimidine-4,6-diamine
CID 60643387

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide?
The IUPAC name of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide (CID 13285547) is 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide.
What is the SMILES notation for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide?
The canonical SMILES for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide is Nc1cc(N)[n+]2c(n1)SCC2.[Br-].
What is the InChIKey of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide?
The InChIKey is PDRAANAQZYWCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S.BrH/c7-4-3-5(8)10-1-2-11-6(10)9-4;/h3H,1-2H2,(H3,7,8);1H.
What are the key properties of 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide?
2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide has a molecular weight of 249.14 g/mol, XLogP of -3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine bromide is sourced from PubChem (CID 13285547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).