3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one

C10H10N2OS — CID 24869763

IUPAC3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-7H,2H2,1H3
InChIKeyQFQGYTOFMYWVLC-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.32
Rot. Bonds1

About 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one

3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 24869763) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID24869763
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-7H,2H2,1H3
InChIKeyQFQGYTOFMYWVLC-UHFFFAOYSA-N
XLogP1.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 24869763) is 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one is CCN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is QFQGYTOFMYWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-7H,2H2,1H3.
What are the key properties of 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 206.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 24869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).