3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine

C7H11N4S+ — CID 3702829

IUPAC3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine
SMILESNc1cc(N)[n+]2c(n1)SCCC2
InChIInChI=1S/C7H10N4S/c8-5-4-6(9)11-2-1-3-12-7(11)10-5/h4H,1-3H2,(H3,8,9)/p+1
InChIKeyVQNPJFIHCJFOBC-UHFFFAOYSA-O
MW183.26 g/mol
LogP0.03
Rot. Bonds

About 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine

3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine (PubChem CID 3702829) has the molecular formula C7H11N4S+ and a molecular weight of 183.26 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine
PubChem CID3702829
Molecular FormulaC7H11N4S+
Molecular Weight183.26 g/mol
Exact Mass183.07
IUPAC Name3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine
SMILESNc1cc(N)[n+]2c(n1)SCCC2
InChIInChI=1S/C7H10N4S/c8-5-4-6(9)11-2-1-3-12-7(11)10-5/h4H,1-3H2,(H3,8,9)/p+1
InChIKeyVQNPJFIHCJFOBC-UHFFFAOYSA-O
XLogP0.03
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine 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-(2-Piperidin-1-yl-ethylsulfanyl)-pyrimidine-4,6-diamine
CID 649133
Thiazolo(3,2-a)pyrimidin-4-ium, 2,3-dihydro-5,7-diamino-, bromide
CID 13285547
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
2-Methylsulfanyl-6-piperidin-1-ylpyrimidin-4-amine
CID 20250312
2,3-Dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-5,7-diamine
CID 13285548
2-(3-Fluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 81106866
6-Thiomorpholin-4-yl-2-(trifluoromethyl)pyrimidin-4-amine
CID 113875553
2-{[2-(Dimethylamino)ethyl]sulfanyl}-6-imino-1,6-dihydropyrimidin-4-amine
CID 823523
2-(Ethylthio)pyrimidine-4,6-diamine
CID 865019
6-Thiomorpholinopyrimidin-4-amine
CID 13394191
2-Methylsulfanyl-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 13394193

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine?
The IUPAC name of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine (CID 3702829) is 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine.
What is the SMILES notation for 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine?
The canonical SMILES for 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine is Nc1cc(N)[n+]2c(n1)SCCC2.
What is the InChIKey of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine?
The InChIKey is VQNPJFIHCJFOBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N4S/c8-5-4-6(9)11-2-1-3-12-7(11)10-5/h4H,1-3H2,(H3,8,9)/p+1.
What are the key properties of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine?
3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine has a molecular weight of 183.26 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine is sourced from PubChem (CID 3702829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).