3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione

C7H7N3OS — CID 177255746

IUPAC3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione
SMILESS=C1NCC=CN1c1ccon1
InChIInChI=1S/C7H7N3OS/c12-7-8-3-1-4-10(7)6-2-5-11-9-6/h1-2,4-5H,3H2,(H,8,12)
InChIKeyKQDKYVMKINGXCU-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.88
Rot. Bonds1

About 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione

3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione (PubChem CID 177255746) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione.

Molecular Properties

Compound Name3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione
PubChem CID177255746
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione
SMILESS=C1NCC=CN1c1ccon1
InChIInChI=1S/C7H7N3OS/c12-7-8-3-1-4-10(7)6-2-5-11-9-6/h1-2,4-5H,3H2,(H,8,12)
InChIKeyKQDKYVMKINGXCU-UHFFFAOYSA-N
XLogP0.88
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione?
The IUPAC name of 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione (CID 177255746) is 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione.
What is the SMILES notation for 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione?
The canonical SMILES for 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione is S=C1NCC=CN1c1ccon1.
What is the InChIKey of 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione?
The InChIKey is KQDKYVMKINGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c12-7-8-3-1-4-10(7)6-2-5-11-9-6/h1-2,4-5H,3H2,(H,8,12).
What are the key properties of 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione?
3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione has a molecular weight of 181.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-yl)-1,6-dihydropyrimidine-2-thione is sourced from PubChem (CID 177255746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).