2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione

C8H8N4S — CID 106476342

IUPAC2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione
SMILESCn1ccc(-c2nccc(=S)[nH]2)n1
InChIInChI=1S/C8H8N4S/c1-12-5-3-6(11-12)8-9-4-2-7(13)10-8/h2-5H,1H3,(H,9,10,13)
InChIKeyUGXNATUETPQLJA-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.54
Rot. Bonds1

About 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione

2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476342) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476342
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione
SMILESCn1ccc(-c2nccc(=S)[nH]2)n1
InChIInChI=1S/C8H8N4S/c1-12-5-3-6(11-12)8-9-4-2-7(13)10-8/h2-5H,1H3,(H,9,10,13)
InChIKeyUGXNATUETPQLJA-UHFFFAOYSA-N
XLogP1.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione (CID 106476342) is 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione is Cn1ccc(-c2nccc(=S)[nH]2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is UGXNATUETPQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-12-5-3-6(11-12)8-9-4-2-7(13)10-8/h2-5H,1H3,(H,9,10,13).
What are the key properties of 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione?
2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 192.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).