3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H10F2N2OS — CID 63379599

IUPAC3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cc(F)ccc1F
InChIInChI=1S/C15H10F2N2OS/c16-10-5-6-12(17)9(7-10)8-19-14(20)11-3-1-2-4-13(11)18-15(19)21/h1-7H,8H2,(H,18,21)
InChIKeyUGUVAZCPFMETSB-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.39
Rot. Bonds2

About 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 63379599) has the molecular formula C15H10F2N2OS and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID63379599
Molecular FormulaC15H10F2N2OS
Molecular Weight304.32 g/mol
Exact Mass304.05
IUPAC Name3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cc(F)ccc1F
InChIInChI=1S/C15H10F2N2OS/c16-10-5-6-12(17)9(7-10)8-19-14(20)11-3-1-2-4-13(11)18-15(19)21/h1-7H,8H2,(H,18,21)
InChIKeyUGUVAZCPFMETSB-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.39
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-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 63379599) is 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UGUVAZCPFMETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2OS/c16-10-5-6-12(17)9(7-10)8-19-14(20)11-3-1-2-4-13(11)18-15(19)21/h1-7H,8H2,(H,18,21).
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 304.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 63379599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).