1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one

C12H12N2OS — CID 11470299

IUPAC1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one
SMILESC/C=C/Cn1c(=S)[nH]c(=O)c2ccccc21
InChIInChI=1S/C12H12N2OS/c1-2-3-8-14-10-7-5-4-6-9(10)11(15)13-12(14)16/h2-7H,8H2,1H3,(H,13,15,16)/b3-2+
InChIKeyKVVMYHQRPPJYID-NSCUHMNNSA-N
MW232.31 g/mol
LogP2.64
Rot. Bonds2

About 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one

1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one (PubChem CID 11470299) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one
PubChem CID11470299
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one
SMILESC/C=C/Cn1c(=S)[nH]c(=O)c2ccccc21
InChIInChI=1S/C12H12N2OS/c1-2-3-8-14-10-7-5-4-6-9(10)11(15)13-12(14)16/h2-7H,8H2,1H3,(H,13,15,16)/b3-2+
InChIKeyKVVMYHQRPPJYID-NSCUHMNNSA-N
XLogP2.64
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 ≤ 52.64
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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Related Compounds

1-but-2-enyl-3,1-benzoxazine-2,4-dione
CID 78925095
1,3-bis[(E)-but-2-enyl]benzimidazol-2-one
CID 155329218
1-ethylquinazoline-2,4-dione
CID 825310
9-[(2Z,4Z)-hexa-2,4-dienyl]carbazole
CID 89011287
2-(2,4-dioxoquinazolin-1-yl)acetamide
CID 155322960
1-but-2-enyl-2-methylindole
CID 77019089
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 18925233
1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 158745608
3-(2,4-dioxoquinazolin-1-yl)propanehydrazide
CID 818053
N-cyclopropyl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 25392282
ethyl 4-(2,4-dioxoquinazolin-1-yl)butanoate
CID 19087677

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one?
The IUPAC name of 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one (CID 11470299) is 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one.
What is the SMILES notation for 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one?
The canonical SMILES for 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one is C/C=C/Cn1c(=S)[nH]c(=O)c2ccccc21.
What is the InChIKey of 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one?
The InChIKey is KVVMYHQRPPJYID-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-3-8-14-10-7-5-4-6-9(10)11(15)13-12(14)16/h2-7H,8H2,1H3,(H,13,15,16)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one?
1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-2-sulfanylidenequinazolin-4-one is sourced from PubChem (CID 11470299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).