3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H12N2OS2 — CID 23768763

IUPAC3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCSc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H12N2OS2/c1-20-13-9-5-4-8-12(13)17-14(18)10-6-2-3-7-11(10)16-15(17)19/h2-9H,1H3,(H,16,19)
InChIKeyGWIMLFSSVWQFLS-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.77
Rot. Bonds2

About 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 23768763) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID23768763
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCSc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H12N2OS2/c1-20-13-9-5-4-8-12(13)17-14(18)10-6-2-3-7-11(10)16-15(17)19/h2-9H,1H3,(H,16,19)
InChIKeyGWIMLFSSVWQFLS-UHFFFAOYSA-N
XLogP3.77
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.77
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

3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775218
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775290
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 10828921
3-(5-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3332007
6-iodo-3-(2-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 1390156
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 5241787

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 23768763) is 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one is CSc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GWIMLFSSVWQFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-20-13-9-5-4-8-12(13)17-14(18)10-6-2-3-7-11(10)16-15(17)19/h2-9H,1H3,(H,16,19).
What are the key properties of 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 300.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 23768763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).