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

C12H10N4OS — CID 106716371

IUPAC2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(-c3ccco3)[nH]2)cn1
InChIInChI=1S/C12H10N4OS/c1-16-7-8(6-13-16)9-5-11(18)15-12(14-9)10-3-2-4-17-10/h2-7H,1H3,(H,14,15,18)
InChIKeyAFHKJPBNVGBOER-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.80
Rot. Bonds2

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

2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716371) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716371
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(-c3ccco3)[nH]2)cn1
InChIInChI=1S/C12H10N4OS/c1-16-7-8(6-13-16)9-5-11(18)15-12(14-9)10-3-2-4-17-10/h2-7H,1H3,(H,14,15,18)
InChIKeyAFHKJPBNVGBOER-UHFFFAOYSA-N
XLogP2.80
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.80
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 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716371) is 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(-c3ccco3)[nH]2)cn1.
What is the InChIKey of 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is AFHKJPBNVGBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-16-7-8(6-13-16)9-5-11(18)15-12(14-9)10-3-2-4-17-10/h2-7H,1H3,(H,14,15,18).
What are the key properties of 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 258.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).