3-propyl-2-sulfanylidene-1H-quinazolin-4-one

C11H12N2OS — CID 976780

IUPAC3-propyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H12N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h3-6H,2,7H2,1H3,(H,12,15)
InChIKeyNJLIXBFSTLACFC-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.47
Rot. Bonds2

About 3-propyl-2-sulfanylidene-1H-quinazolin-4-one

3-propyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 976780) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-propyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-propyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID976780
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name3-propyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H12N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h3-6H,2,7H2,1H3,(H,12,15)
InChIKeyNJLIXBFSTLACFC-UHFFFAOYSA-N
XLogP2.47
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-propyl-2-sulfanylidene-1H-quinazolin-4-one (CID 976780) is 3-propyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-propyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-propyl-2-sulfanylidene-1H-quinazolin-4-one is CCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-propyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NJLIXBFSTLACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h3-6H,2,7H2,1H3,(H,12,15).
What are the key properties of 3-propyl-2-sulfanylidene-1H-quinazolin-4-one?
3-propyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 220.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 976780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).