3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one

C7H7N3O2S — CID 130628593

IUPAC3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1CCNC(=S)N1c1ccon1
InChIInChI=1S/C7H7N3O2S/c11-6-1-3-8-7(13)10(6)5-2-4-12-9-5/h2,4H,1,3H2,(H,8,13)
InChIKeyGUAVBWADBHJOEY-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.29
Rot. Bonds1

About 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one

3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 130628593) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID130628593
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1CCNC(=S)N1c1ccon1
InChIInChI=1S/C7H7N3O2S/c11-6-1-3-8-7(13)10(6)5-2-4-12-9-5/h2,4H,1,3H2,(H,8,13)
InChIKeyGUAVBWADBHJOEY-UHFFFAOYSA-N
XLogP0.29
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one (CID 130628593) is 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one is O=C1CCNC(=S)N1c1ccon1.
What is the InChIKey of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is GUAVBWADBHJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c11-6-1-3-8-7(13)10(6)5-2-4-12-9-5/h2,4H,1,3H2,(H,8,13).
What are the key properties of 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one?
3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 197.22 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-yl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 130628593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).