3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one

C13H12N4OS — CID 4775218

IUPAC3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1c(-n2c(=S)[nH]c3ccccc3c2=O)cnn1C
InChIInChI=1S/C13H12N4OS/c1-8-11(7-14-16(8)2)17-12(18)9-5-3-4-6-10(9)15-13(17)19/h3-7H,1-2H3,(H,15,19)
InChIKeyDJYZTUJCJMROBY-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.09
Rot. Bonds1

About 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4775218) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4775218
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1c(-n2c(=S)[nH]c3ccccc3c2=O)cnn1C
InChIInChI=1S/C13H12N4OS/c1-8-11(7-14-16(8)2)17-12(18)9-5-3-4-6-10(9)15-13(17)19/h3-7H,1-2H3,(H,15,19)
InChIKeyDJYZTUJCJMROBY-UHFFFAOYSA-N
XLogP2.09
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4775218) is 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1c(-n2c(=S)[nH]c3ccccc3c2=O)cnn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DJYZTUJCJMROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-11(7-14-16(8)2)17-12(18)9-5-3-4-6-10(9)15-13(17)19/h3-7H,1-2H3,(H,15,19).
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4775218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).