1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione

C7H6N2OS — CID 141446981

IUPAC1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione
SMILESS=C1N=CC2=CC=COC2N1
InChIInChI=1S/C7H6N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h1-4,6H,(H,9,11)
InChIKeyYOWPKITXGNPWJY-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.74
Rot. Bonds

About 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione

1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione (PubChem CID 141446981) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione
PubChem CID141446981
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione
SMILESS=C1N=CC2=CC=COC2N1
InChIInChI=1S/C7H6N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h1-4,6H,(H,9,11)
InChIKeyYOWPKITXGNPWJY-UHFFFAOYSA-N
XLogP0.74
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione?
The IUPAC name of 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione (CID 141446981) is 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione is S=C1N=CC2=CC=COC2N1.
What is the InChIKey of 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione?
The InChIKey is YOWPKITXGNPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h1-4,6H,(H,9,11).
What are the key properties of 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione?
1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione has a molecular weight of 166.20 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dihydropyrano[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 141446981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).