6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

C10H12N4S2 — CID 106716320

IUPAC6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCSCc1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C10H12N4S2/c1-14-5-7(4-11-14)8-3-10(15)13-9(12-8)6-16-2/h3-5H,6H2,1-2H3,(H,12,13,15)
InChIKeyCNHOCRQRTKQFDZ-UHFFFAOYSA-N
MW252.37 g/mol
LogP2.40
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106716320) has the molecular formula C10H12N4S2 and a molecular weight of 252.37 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106716320
Molecular FormulaC10H12N4S2
Molecular Weight252.37 g/mol
Exact Mass252.05
IUPAC Name6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCSCc1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C10H12N4S2/c1-14-5-7(4-11-14)8-3-10(15)13-9(12-8)6-16-2/h3-5H,6H2,1-2H3,(H,12,13,15)
InChIKeyCNHOCRQRTKQFDZ-UHFFFAOYSA-N
XLogP2.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106716320) is 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is CSCc1nc(=S)cc(-c2cnn(C)c2)[nH]1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is CNHOCRQRTKQFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S2/c1-14-5-7(4-11-14)8-3-10(15)13-9(12-8)6-16-2/h3-5H,6H2,1-2H3,(H,12,13,15).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 252.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).