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

C7H11ClN4S — CID 13285549

IUPAC3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride
SMILESNc1cc(N)[n+]2c(n1)SCCC2.[Cl-]
InChIInChI=1S/C7H10N4S.ClH/c8-5-4-6(9)11-2-1-3-12-7(11)10-5;/h4H,1-3H2,(H3,8,9);1H
InChIKeyKDOCRAQRRFCDKG-UHFFFAOYSA-N
MW218.71 g/mol
LogP-2.97
Rot. Bonds

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

3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride (PubChem CID 13285549) has the molecular formula C7H11ClN4S and a molecular weight of 218.71 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride
PubChem CID13285549
Molecular FormulaC7H11ClN4S
Molecular Weight218.71 g/mol
Exact Mass218.04
IUPAC Name3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride
SMILESNc1cc(N)[n+]2c(n1)SCCC2.[Cl-]
InChIInChI=1S/C7H10N4S.ClH/c8-5-4-6(9)11-2-1-3-12-7(11)10-5;/h4H,1-3H2,(H3,8,9);1H
InChIKeyKDOCRAQRRFCDKG-UHFFFAOYSA-N
XLogP-2.97
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 5-2.97
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

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
2-Methylsulfanyl-6-piperidin-1-ylpyrimidin-4-amine
CID 20250312
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
6-Thiomorpholinopyrimidin-4-amine
CID 13394191
2-Methylsulfanyl-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 13394193
6-(4-Methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-amine
CID 13394196
2-Propyl-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 13537841
2-(Propylthio)pyrimidine-4,6-diamine
CID 18930934
2-(butylthio)-N,N-dimethylpyrimidine-4,6-diamine
CID 71030895

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 chloride?
The IUPAC name of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride (CID 13285549) is 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride.
What is the SMILES notation for 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride?
The canonical SMILES for 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride is Nc1cc(N)[n+]2c(n1)SCCC2.[Cl-].
What is the InChIKey of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride?
The InChIKey is KDOCRAQRRFCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S.ClH/c8-5-4-6(9)11-2-1-3-12-7(11)10-5;/h4H,1-3H2,(H3,8,9);1H.
What are the key properties of 3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride?
3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-5-ium-6,8-diamine chloride has a molecular weight of 218.71 g/mol, XLogP of -2.97, 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 chloride is sourced from PubChem (CID 13285549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).