9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione

C10H7N3O2S — CID 121427855

IUPAC9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione
SMILESOc1cccc2c1Nc1[nH]c(=S)ncc1O2
InChIInChI=1S/C10H7N3O2S/c14-5-2-1-3-6-8(5)12-9-7(15-6)4-11-10(16)13-9/h1-4,14H,(H2,11,12,13,16)
InChIKeyQBWJXZFVBHSKMP-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.69
Rot. Bonds

About 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione

9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione (PubChem CID 121427855) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione.

Molecular Properties

Compound Name9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione
PubChem CID121427855
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione
SMILESOc1cccc2c1Nc1[nH]c(=S)ncc1O2
InChIInChI=1S/C10H7N3O2S/c14-5-2-1-3-6-8(5)12-9-7(15-6)4-11-10(16)13-9/h1-4,14H,(H2,11,12,13,16)
InChIKeyQBWJXZFVBHSKMP-UHFFFAOYSA-N
XLogP2.69
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione?
The IUPAC name of 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione (CID 121427855) is 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione.
What is the SMILES notation for 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione?
The canonical SMILES for 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione is Oc1cccc2c1Nc1[nH]c(=S)ncc1O2.
What is the InChIKey of 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione?
The InChIKey is QBWJXZFVBHSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c14-5-2-1-3-6-8(5)12-9-7(15-6)4-11-10(16)13-9/h1-4,14H,(H2,11,12,13,16).
What are the key properties of 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione?
9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione has a molecular weight of 233.25 g/mol, XLogP of 2.69, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-1,10-dihydropyrimido[5,4-b][1,4]benzoxazine-2-thione is sourced from PubChem (CID 121427855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).