3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

C11H12N2OS — CID 114588843

IUPAC3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C11H12N2OS/c1-3-13-10(14)8-6-7(2)4-5-9(8)12-11(13)15/h4-6H,3H2,1-2H3,(H,12,15)
InChIKeyVAGWWMMQPRACAO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.39
Rot. Bonds1

About 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588843) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588843
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C11H12N2OS/c1-3-13-10(14)8-6-7(2)4-5-9(8)12-11(13)15/h4-6H,3H2,1-2H3,(H,12,15)
InChIKeyVAGWWMMQPRACAO-UHFFFAOYSA-N
XLogP2.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 121002039
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
3,6-dimethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 18918914
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
CID 90764004
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
2-(6-methyl-2,4-dioxo-1H-quinazolin-3-yl)acetaldehyde
CID 117262442
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104
3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46635929
3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15133897
6,8-dibromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 115571521

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114588843) is 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VAGWWMMQPRACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-3-13-10(14)8-6-7(2)4-5-9(8)12-11(13)15/h4-6H,3H2,1-2H3,(H,12,15).
What are the key properties of 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 220.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).