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

C12H14FN3OS — CID 78352086

IUPAC3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C12H14FN3OS/c1-15(2)5-6-16-11(17)9-7-8(13)3-4-10(9)14-12(16)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyOENMRASSFVGWBE-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.16
Rot. Bonds3

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

3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78352086) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78352086
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S
InChIInChI=1S/C12H14FN3OS/c1-15(2)5-6-16-11(17)9-7-8(13)3-4-10(9)14-12(16)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyOENMRASSFVGWBE-UHFFFAOYSA-N
XLogP1.16
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (CID 78352086) is 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is CN(C)CCN1C(=O)C2C=C(F)C=CC2=NC1=S.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is OENMRASSFVGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-15(2)5-6-16-11(17)9-7-8(13)3-4-10(9)14-12(16)18/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 267.33 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78352086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).