6,7-diethoxy-1H-quinazoline-4-thione

C12H14N2O2S — CID 106505559

IUPAC6,7-diethoxy-1H-quinazoline-4-thione
SMILESCCOc1cc2[nH]cnc(=S)c2cc1OCC
InChIInChI=1S/C12H14N2O2S/c1-3-15-10-5-8-9(6-11(10)16-4-2)13-7-14-12(8)17/h5-7H,3-4H2,1-2H3,(H,13,14,17)
InChIKeyMADKSRJMWJSJGO-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.09
Rot. Bonds4

About 6,7-diethoxy-1H-quinazoline-4-thione

6,7-diethoxy-1H-quinazoline-4-thione (PubChem CID 106505559) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 6,7-diethoxy-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6,7-diethoxy-1H-quinazoline-4-thione
PubChem CID106505559
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name6,7-diethoxy-1H-quinazoline-4-thione
SMILESCCOc1cc2[nH]cnc(=S)c2cc1OCC
InChIInChI=1S/C12H14N2O2S/c1-3-15-10-5-8-9(6-11(10)16-4-2)13-7-14-12(8)17/h5-7H,3-4H2,1-2H3,(H,13,14,17)
InChIKeyMADKSRJMWJSJGO-UHFFFAOYSA-N
XLogP3.09
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-diethoxy-2-ethyl-1H-quinazoline-4-thione
CID 106505560
6-ethoxy-7-methoxy-2-methyl-1H-quinazoline-4-thione
CID 106505731
3-bromo-6,7-diethoxy-1H-quinolin-4-one
CID 114759296
6,7-diethoxy-3-iodo-1H-quinolin-4-one
CID 102614933
3-(5,6-diethoxy-1H-indol-3-yl)propan-1-amine
CID 83948710
1-[2-(dimethylamino)ethyl]-5H-imidazo[4,5-g]quinazoline-8-thione
CID 10802236
5,6-dioctoxy-1H-benzimidazole
CID 141137640
6-ethoxy-7-fluoro-3H-quinazolin-4-one
CID 136677481
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530
6,7-diethoxy-4-oxo-1H-quinoline-3-carbohydrazide
CID 50877325
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1H-quinazoline-4-thione?
The IUPAC name of 6,7-diethoxy-1H-quinazoline-4-thione (CID 106505559) is 6,7-diethoxy-1H-quinazoline-4-thione.
What is the SMILES notation for 6,7-diethoxy-1H-quinazoline-4-thione?
The canonical SMILES for 6,7-diethoxy-1H-quinazoline-4-thione is CCOc1cc2[nH]cnc(=S)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-1H-quinazoline-4-thione?
The InChIKey is MADKSRJMWJSJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-15-10-5-8-9(6-11(10)16-4-2)13-7-14-12(8)17/h5-7H,3-4H2,1-2H3,(H,13,14,17).
What are the key properties of 6,7-diethoxy-1H-quinazoline-4-thione?
6,7-diethoxy-1H-quinazoline-4-thione has a molecular weight of 250.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1H-quinazoline-4-thione is sourced from PubChem (CID 106505559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).