5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol

C9H11N5S — CID 39096567

IUPAC5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol
SMILESCc1cc(-n2nc(C)c(S)c2N)ncn1
InChIInChI=1S/C9H11N5S/c1-5-3-7(12-4-11-5)14-9(10)8(15)6(2)13-14/h3-4,15H,10H2,1-2H3
InChIKeyXEYFOPXUDODLHN-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.15
Rot. Bonds1

About 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol

5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol (PubChem CID 39096567) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol.

Molecular Properties

Compound Name5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol
PubChem CID39096567
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol
SMILESCc1cc(-n2nc(C)c(S)c2N)ncn1
InChIInChI=1S/C9H11N5S/c1-5-3-7(12-4-11-5)14-9(10)8(15)6(2)13-14/h3-4,15H,10H2,1-2H3
InChIKeyXEYFOPXUDODLHN-UHFFFAOYSA-N
XLogP1.15
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol?
The IUPAC name of 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol (CID 39096567) is 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol.
What is the SMILES notation for 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol?
The canonical SMILES for 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol is Cc1cc(-n2nc(C)c(S)c2N)ncn1.
What is the InChIKey of 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol?
The InChIKey is XEYFOPXUDODLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-5-3-7(12-4-11-5)14-9(10)8(15)6(2)13-14/h3-4,15H,10H2,1-2H3.
What are the key properties of 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol?
5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol has a molecular weight of 221.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1-(6-methylpyrimidin-4-yl)pyrazole-4-thiol is sourced from PubChem (CID 39096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).