2-sulfanylidene-1H-quinazolin-4-one

C8H6N2OS — CID 683940

IUPAC2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ccccc12
InChIInChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKeyPUPFOFVEHDNUJU-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.59
Rot. Bonds

About 2-sulfanylidene-1H-quinazolin-4-one

2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 683940) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-quinazolin-4-one
PubChem CID683940
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ccccc12
InChIInChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKeyPUPFOFVEHDNUJU-UHFFFAOYSA-N
XLogP1.59
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-1H-quinazolin-4-one (CID 683940) is 2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-1H-quinazolin-4-one is O=c1[nH]c(=S)[nH]c2ccccc12.
What is the InChIKey of 2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PUPFOFVEHDNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12).
What are the key properties of 2-sulfanylidene-1H-quinazolin-4-one?
2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 178.22 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 683940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).