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

C12H12N2OS — CID 121002039

IUPAC6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C12H12N2OS/c1-3-6-14-11(15)9-7-8(2)4-5-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16)
InChIKeyNUBJBXLVKJMDMW-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.55
Rot. Bonds2

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

6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 121002039) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID121002039
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C12H12N2OS/c1-3-6-14-11(15)9-7-8(2)4-5-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16)
InChIKeyNUBJBXLVKJMDMW-UHFFFAOYSA-N
XLogP2.55
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.55
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 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (CID 121002039) is 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is C=CCn1c(=S)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NUBJBXLVKJMDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-6-14-11(15)9-7-8(2)4-5-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16).
What are the key properties of 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 121002039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).