1,2,4-oxathiazinan-4-ylurea

C4H9N3O2S — CID 154295342

IUPAC1,2,4-oxathiazinan-4-ylurea
SMILESNC(=O)NN1CCOSC1
InChIInChI=1S/C4H9N3O2S/c5-4(8)6-7-1-2-9-10-3-7/h1-3H2,(H3,5,6,8)
InChIKeyKYAHSDURPSDLGF-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.49
Rot. Bonds1

About 1,2,4-oxathiazinan-4-ylurea

1,2,4-oxathiazinan-4-ylurea (PubChem CID 154295342) has the molecular formula C4H9N3O2S and a molecular weight of 163.20 g/mol. Its IUPAC name is 1,2,4-oxathiazinan-4-ylurea.

Molecular Properties

Compound Name1,2,4-oxathiazinan-4-ylurea
PubChem CID154295342
Molecular FormulaC4H9N3O2S
Molecular Weight163.20 g/mol
Exact Mass163.04
IUPAC Name1,2,4-oxathiazinan-4-ylurea
SMILESNC(=O)NN1CCOSC1
InChIInChI=1S/C4H9N3O2S/c5-4(8)6-7-1-2-9-10-3-7/h1-3H2,(H3,5,6,8)
InChIKeyKYAHSDURPSDLGF-UHFFFAOYSA-N
XLogP-0.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxathiazinan-4-ylurea?
The IUPAC name of 1,2,4-oxathiazinan-4-ylurea (CID 154295342) is 1,2,4-oxathiazinan-4-ylurea.
What is the SMILES notation for 1,2,4-oxathiazinan-4-ylurea?
The canonical SMILES for 1,2,4-oxathiazinan-4-ylurea is NC(=O)NN1CCOSC1.
What is the InChIKey of 1,2,4-oxathiazinan-4-ylurea?
The InChIKey is KYAHSDURPSDLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2S/c5-4(8)6-7-1-2-9-10-3-7/h1-3H2,(H3,5,6,8).
What are the key properties of 1,2,4-oxathiazinan-4-ylurea?
1,2,4-oxathiazinan-4-ylurea has a molecular weight of 163.20 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxathiazinan-4-ylurea is sourced from PubChem (CID 154295342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).