2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

C11H8N4O2S — CID 5203986

IUPAC2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESN#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H8N4O2S/c12-6-5-9(16)14-15-10(17)7-3-1-2-4-8(7)13-11(15)18/h1-4H,5H2,(H,13,18)(H,14,16)
InChIKeyLWPIDONEXXMZLL-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.04
Rot. Bonds2

About 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (PubChem CID 5203986) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
PubChem CID5203986
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESN#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C11H8N4O2S/c12-6-5-9(16)14-15-10(17)7-3-1-2-4-8(7)13-11(15)18/h1-4H,5H2,(H,13,18)(H,14,16)
InChIKeyLWPIDONEXXMZLL-UHFFFAOYSA-N
XLogP1.04
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The IUPAC name of 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (CID 5203986) is 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.
What is the SMILES notation for 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The canonical SMILES for 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is N#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The InChIKey is LWPIDONEXXMZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-6-5-9(16)14-15-10(17)7-3-1-2-4-8(7)13-11(15)18/h1-4H,5H2,(H,13,18)(H,14,16).
What are the key properties of 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide has a molecular weight of 260.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is sourced from PubChem (CID 5203986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).