5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one

C11H11FN2OS — CID 167999863

IUPAC5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCC(C)N1C(=O)C2C(F)=CC=CC2=NC1=S
InChIInChI=1S/C11H11FN2OS/c1-6(2)14-10(15)9-7(12)4-3-5-8(9)13-11(14)16/h3-6,9H,1-2H3
InChIKeyGXMKUBMFWTVBRF-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.00
Rot. Bonds1

About 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one

5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167999863) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167999863
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCC(C)N1C(=O)C2C(F)=CC=CC2=NC1=S
InChIInChI=1S/C11H11FN2OS/c1-6(2)14-10(15)9-7(12)4-3-5-8(9)13-11(14)16/h3-6,9H,1-2H3
InChIKeyGXMKUBMFWTVBRF-UHFFFAOYSA-N
XLogP2.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.00
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 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 167999863) is 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one is CC(C)N1C(=O)C2C(F)=CC=CC2=NC1=S.
What is the InChIKey of 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is GXMKUBMFWTVBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-6(2)14-10(15)9-7(12)4-3-5-8(9)13-11(14)16/h3-6,9H,1-2H3.
What are the key properties of 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one?
5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 238.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-propan-2-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167999863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).