1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

C7H12N2OS — CID 141446979

IUPAC1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESS=C1NCC2CCCOC2N1
InChIInChI=1S/C7H12N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h5-6H,1-4H2,(H2,8,9,11)
InChIKeyPVAQILPPLQURNA-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.22
Rot. Bonds

About 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (PubChem CID 141446979) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
PubChem CID141446979
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESS=C1NCC2CCCOC2N1
InChIInChI=1S/C7H12N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h5-6H,1-4H2,(H2,8,9,11)
InChIKeyPVAQILPPLQURNA-UHFFFAOYSA-N
XLogP0.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione
CID 3034715
(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 102297902
4-sulfanylimidazolidine-2-thione
CID 151716523
2-cycloheptyl-1,3-oxazepane
CID 175475084
(3aR,7aS)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 11788349
2-cyclohexyl-1,3-oxazolidine
CID 117225833
3-(oxolan-2-yl)pyrrolidine
CID 79493405
3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 7026051
(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 110142422
(4aS,9aR)-2,3,4,4a,6,7,9,9a-octahydropyrano[2,3-b]azepine-5,8-dione
CID 130913931
(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene
CID 124585752
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216

Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The IUPAC name of 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (CID 141446979) is 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is S=C1NCC2CCCOC2N1.
What is the InChIKey of 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The InChIKey is PVAQILPPLQURNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c11-7-8-4-5-2-1-3-10-6(5)9-7/h5-6H,1-4H2,(H2,8,9,11).
What are the key properties of 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione has a molecular weight of 172.25 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 141446979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).