6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

C12H11IN2O2S — CID 4771495

IUPAC6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)C(=O)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O2S/c1-6(2)10(16)15-11(17)8-5-7(13)3-4-9(8)14-12(15)18/h3-6H,1-2H3,(H,14,18)
InChIKeyRGFYSAQNSJLIJE-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.96
Rot. Bonds1

About 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771495) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771495
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)C(=O)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O2S/c1-6(2)10(16)15-11(17)8-5-7(13)3-4-9(8)14-12(15)18/h3-6H,1-2H3,(H,14,18)
InChIKeyRGFYSAQNSJLIJE-UHFFFAOYSA-N
XLogP2.96
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771495) is 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)C(=O)n1c(=S)[nH]c2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RGFYSAQNSJLIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-6(2)10(16)15-11(17)8-5-7(13)3-4-9(8)14-12(15)18/h3-6H,1-2H3,(H,14,18).
What are the key properties of 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 374.20 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).