1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one

C12H12N2OS — CID 3031685

IUPAC1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one
SMILESC=CCn1c(=S)c2ccccc2n(C)c1=O
InChIInChI=1S/C12H12N2OS/c1-3-8-14-11(16)9-6-4-5-7-10(9)13(2)12(14)15/h3-7H,1,8H2,2H3
InChIKeyGZXJNKCAEKXBTJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.26
Rot. Bonds2

About 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one

1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one (PubChem CID 3031685) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one.

Molecular Properties

Compound Name1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one
PubChem CID3031685
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one
SMILESC=CCn1c(=S)c2ccccc2n(C)c1=O
InChIInChI=1S/C12H12N2OS/c1-3-8-14-11(16)9-6-4-5-7-10(9)13(2)12(14)15/h3-7H,1,8H2,2H3
InChIKeyGZXJNKCAEKXBTJ-UHFFFAOYSA-N
XLogP2.26
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one?
The IUPAC name of 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one (CID 3031685) is 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one.
What is the SMILES notation for 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one?
The canonical SMILES for 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one is C=CCn1c(=S)c2ccccc2n(C)c1=O.
What is the InChIKey of 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one?
The InChIKey is GZXJNKCAEKXBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-8-14-11(16)9-6-4-5-7-10(9)13(2)12(14)15/h3-7H,1,8H2,2H3.
What are the key properties of 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one?
1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one has a molecular weight of 232.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enyl-4-sulfanylidenequinazolin-2-one is sourced from PubChem (CID 3031685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).