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

C14H10N2OS — CID 680914

IUPAC3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
InChIKeyCRGOYNYLYMPGKH-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.05
Rot. Bonds1

About 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one

3-phenyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 680914) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID680914
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
InChIKeyCRGOYNYLYMPGKH-UHFFFAOYSA-N
XLogP3.05
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one (CID 680914) is 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CRGOYNYLYMPGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18).
What are the key properties of 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
3-phenyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 254.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 680914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).