3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one

C10H9N3O3S — CID 57331406

IUPAC3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESNn1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C10H9N3O3S/c11-13-9(14)5-3-7-8(16-2-1-15-7)4-6(5)12-10(13)17/h3-4H,1-2,11H2,(H,12,17)
InChIKeyZHVVAFAJISRJIV-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.54
Rot. Bonds

About 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one

3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one (PubChem CID 57331406) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
PubChem CID57331406
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
SMILESNn1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3
InChIInChI=1S/C10H9N3O3S/c11-13-9(14)5-3-7-8(16-2-1-15-7)4-6(5)12-10(13)17/h3-4H,1-2,11H2,(H,12,17)
InChIKeyZHVVAFAJISRJIV-UHFFFAOYSA-N
XLogP0.54
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one?
The IUPAC name of 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one (CID 57331406) is 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one?
The canonical SMILES for 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one is Nn1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3.
What is the InChIKey of 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one?
The InChIKey is ZHVVAFAJISRJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c11-13-9(14)5-3-7-8(16-2-1-15-7)4-6(5)12-10(13)17/h3-4H,1-2,11H2,(H,12,17).
What are the key properties of 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one?
3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one has a molecular weight of 251.27 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one is sourced from PubChem (CID 57331406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).