(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

C13H15FN2OS — CID 102297902

IUPAC(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESFc1ccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C13H15FN2OS/c14-9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)16-13(18)15-11/h3-6,10-12H,1-2,7H2,(H2,15,16,18)/t10-,11-,12-/m0/s1
InChIKeyCDCHQFKUMDOREB-SRVKXCTJSA-N
MW266.34 g/mol
LogP2.10
Rot. Bonds1

About (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (PubChem CID 102297902) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
PubChem CID102297902
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESFc1ccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C13H15FN2OS/c14-9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)16-13(18)15-11/h3-6,10-12H,1-2,7H2,(H2,15,16,18)/t10-,11-,12-/m0/s1
InChIKeyCDCHQFKUMDOREB-SRVKXCTJSA-N
XLogP2.10
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The IUPAC name of (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (CID 102297902) is (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The canonical SMILES for (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is Fc1ccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The InChIKey is CDCHQFKUMDOREB-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H15FN2OS/c14-9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)16-13(18)15-11/h3-6,10-12H,1-2,7H2,(H2,15,16,18)/t10-,11-,12-/m0/s1.
What are the key properties of (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione has a molecular weight of 266.34 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 102297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).