2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide

C10H8BrN3OS — CID 71035483

IUPAC2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide
SMILESNC(=O)Cc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C10H8BrN3OS/c11-5-1-2-7-6(3-5)10(16)14-9(13-7)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14,16)
InChIKeyQQWUPSDSJPCQJW-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.08
Rot. Bonds2

About 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide

2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide (PubChem CID 71035483) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide
PubChem CID71035483
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide
SMILESNC(=O)Cc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C10H8BrN3OS/c11-5-1-2-7-6(3-5)10(16)14-9(13-7)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14,16)
InChIKeyQQWUPSDSJPCQJW-UHFFFAOYSA-N
XLogP2.08
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide (CID 71035483) is 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide is NC(=O)Cc1nc(=S)c2cc(Br)ccc2[nH]1.
What is the InChIKey of 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide?
The InChIKey is QQWUPSDSJPCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c11-5-1-2-7-6(3-5)10(16)14-9(13-7)4-8(12)15/h1-3H,4H2,(H2,12,15)(H,13,14,16).
What are the key properties of 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide?
2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide has a molecular weight of 298.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-sulfanylidene-1H-quinazolin-2-yl)acetamide is sourced from PubChem (CID 71035483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).