6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H8BrIN2O2S — CID 4771373

IUPAC6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C15H8BrIN2O2S/c16-9-3-6-12-11(7-9)14(21)19(15(22)18-12)13(20)8-1-4-10(17)5-2-8/h1-7H,(H,18,22)
InChIKeyZHZMTFLUPFWXMN-UHFFFAOYSA-N
MW487.12 g/mol
LogP4.11
Rot. Bonds1

About 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771373) has the molecular formula C15H8BrIN2O2S and a molecular weight of 487.12 g/mol. Its IUPAC name is 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771373
Molecular FormulaC15H8BrIN2O2S
Molecular Weight487.12 g/mol
Exact Mass485.85
IUPAC Name6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C15H8BrIN2O2S/c16-9-3-6-12-11(7-9)14(21)19(15(22)18-12)13(20)8-1-4-10(17)5-2-8/h1-7H,(H,18,22)
InChIKeyZHZMTFLUPFWXMN-UHFFFAOYSA-N
XLogP4.11
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.12
LogP ≤ 54.11
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-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771373) is 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZHZMTFLUPFWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrIN2O2S/c16-9-3-6-12-11(7-9)14(21)19(15(22)18-12)13(20)8-1-4-10(17)5-2-8/h1-7H,(H,18,22).
What are the key properties of 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 487.12 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).