3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

C14H18FN3OS — CID 78379348

IUPAC3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN(CC)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C14H18FN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyRGHSCJSEAFVGRG-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.94
Rot. Bonds5

About 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one

3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78379348) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78379348
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN(CC)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C14H18FN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyRGHSCJSEAFVGRG-UHFFFAOYSA-N
XLogP1.94
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (CID 78379348) is 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is CCN(CC)CCN1C(=O)C2C=C(F)C=CC2=NC1=S.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is RGHSCJSEAFVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 295.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78379348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).