3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione

C12H14N2O2S — CID 22507021

IUPAC3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CCS)c1=O
InChIInChI=1S/C12H14N2O2S/c1-2-13-11(15)9-5-3-4-6-10(9)14(7-8-17)12(13)16/h3-6,17H,2,7-8H2,1H3
InChIKeyAXFZYPFRKNIXHI-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.11
Rot. Bonds3

About 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione

3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione (PubChem CID 22507021) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione
PubChem CID22507021
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CCS)c1=O
InChIInChI=1S/C12H14N2O2S/c1-2-13-11(15)9-5-3-4-6-10(9)14(7-8-17)12(13)16/h3-6,17H,2,7-8H2,1H3
InChIKeyAXFZYPFRKNIXHI-UHFFFAOYSA-N
XLogP1.11
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(3-methylbutyl)quinazoline-2,4-dione
CID 17132362
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)ethyl-dimethylazanium chloride
CID 18527695
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
1-ethyl-3-(2-ethylsulfonylethyl)benzimidazol-2-one
CID 115663107
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-prop-2-enylacetamide
CID 9400092
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
N-(3,5-dichlorophenyl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 26465857
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 9490062
(3R)-1-[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94512675
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 51248297
1-methyl-3-[2-(methylamino)ethyl]quinazoline-2,4-dione
CID 117262294
3-butyl-1-(3-morpholin-4-ylpropyl)quinazoline-2,4-dione
CID 71495168

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione?
The IUPAC name of 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione (CID 22507021) is 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione is CCn1c(=O)c2ccccc2n(CCS)c1=O.
What is the InChIKey of 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione?
The InChIKey is AXFZYPFRKNIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-13-11(15)9-5-3-4-6-10(9)14(7-8-17)12(13)16/h3-6,17H,2,7-8H2,1H3.
What are the key properties of 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione?
3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione has a molecular weight of 250.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-sulfanylethyl)quinazoline-2,4-dione is sourced from PubChem (CID 22507021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).