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

C15H11IN2OS — CID 1387572

IUPAC6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C15H11IN2OS/c1-9-2-5-11(6-3-9)18-14(19)12-8-10(16)4-7-13(12)17-15(18)20/h2-8H,1H3,(H,17,20)
InChIKeyRHFJDBYBTGBECT-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.96
Rot. Bonds1

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

6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1387572) has the molecular formula C15H11IN2OS and a molecular weight of 394.24 g/mol. Its IUPAC name is 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1387572
Molecular FormulaC15H11IN2OS
Molecular Weight394.24 g/mol
Exact Mass393.96
IUPAC Name6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C15H11IN2OS/c1-9-2-5-11(6-3-9)18-14(19)12-8-10(16)4-7-13(12)17-15(18)20/h2-8H,1H3,(H,17,20)
InChIKeyRHFJDBYBTGBECT-UHFFFAOYSA-N
XLogP3.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 1387572) is 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(-n2c(=S)[nH]c3ccc(I)cc3c2=O)cc1.
What is the InChIKey of 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RHFJDBYBTGBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2OS/c1-9-2-5-11(6-3-9)18-14(19)12-8-10(16)4-7-13(12)17-15(18)20/h2-8H,1H3,(H,17,20).
What are the key properties of 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 394.24 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).