3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C11H16N5S2+ — CID 6919582

IUPAC3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCn1c(=S)sc2c(N3CC[NH+](C)CC3)ncnc21
InChIInChI=1S/C11H15N5S2/c1-14-3-5-16(6-4-14)10-8-9(12-7-13-10)15(2)11(17)18-8/h7H,3-6H2,1-2H3/p+1
InChIKeyLWRQZQHCUGQAJF-UHFFFAOYSA-O
MW282.42 g/mol
LogP0.09
Rot. Bonds1

About 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 6919582) has the molecular formula C11H16N5S2+ and a molecular weight of 282.42 g/mol. Its IUPAC name is 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID6919582
Molecular FormulaC11H16N5S2+
Molecular Weight282.42 g/mol
Exact Mass282.08
IUPAC Name3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCn1c(=S)sc2c(N3CC[NH+](C)CC3)ncnc21
InChIInChI=1S/C11H15N5S2/c1-14-3-5-16(6-4-14)10-8-9(12-7-13-10)15(2)11(17)18-8/h7H,3-6H2,1-2H3/p+1
InChIKeyLWRQZQHCUGQAJF-UHFFFAOYSA-O
XLogP0.09
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 5200031
3,5-dimethyl-7-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 718473
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988
3-methyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7424099
5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 18150033
N,N,4-trimethyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]pyrimidin-2-amine
CID 155976256
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1039191
3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3485680
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 6919582) is 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is Cn1c(=S)sc2c(N3CC[NH+](C)CC3)ncnc21.
What is the InChIKey of 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is LWRQZQHCUGQAJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5S2/c1-14-3-5-16(6-4-14)10-8-9(12-7-13-10)15(2)11(17)18-8/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 282.42 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 6919582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).