3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

C11H10N2OS — CID 657947

IUPAC3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15)
InChIKeySJUBWTIKDYWHEB-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.25
Rot. Bonds2

About 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 657947) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID657947
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15)
InChIKeySJUBWTIKDYWHEB-UHFFFAOYSA-N
XLogP2.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (CID 657947) is 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is C=CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is SJUBWTIKDYWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h2-6H,1,7H2,(H,12,15).
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 218.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).