3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

C11H9FN2OS — CID 167999855

IUPAC3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C(F)=CC=CC2=NC(=S)N1C1CC1
InChIInChI=1S/C11H9FN2OS/c12-7-2-1-3-8-9(7)10(15)14(6-4-5-6)11(16)13-8/h1-3,6,9H,4-5H2
InChIKeyVCFIOWQXIFXFNA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds1

About 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167999855) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167999855
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C(F)=CC=CC2=NC(=S)N1C1CC1
InChIInChI=1S/C11H9FN2OS/c12-7-2-1-3-8-9(7)10(15)14(6-4-5-6)11(16)13-8/h1-3,6,9H,4-5H2
InChIKeyVCFIOWQXIFXFNA-UHFFFAOYSA-N
XLogP1.76
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
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-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (CID 167999855) is 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C(F)=CC=CC2=NC(=S)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is VCFIOWQXIFXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-7-2-1-3-8-9(7)10(15)14(6-4-5-6)11(16)13-8/h1-3,6,9H,4-5H2.
What are the key properties of 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 236.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167999855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).