3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

C12H10N4OS — CID 167511144

IUPAC3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ncc[nH]1
InChIInChI=1S/C12H10N4OS/c17-11-8-3-1-2-4-9(8)15-12(18)16(11)7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,18)
InChIKeyIIEUPVBAPOUEGF-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds2

About 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 167511144) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID167511144
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ncc[nH]1
InChIInChI=1S/C12H10N4OS/c17-11-8-3-1-2-4-9(8)15-12(18)16(11)7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,18)
InChIKeyIIEUPVBAPOUEGF-UHFFFAOYSA-N
XLogP1.83
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 167511144) is 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IIEUPVBAPOUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c17-11-8-3-1-2-4-9(8)15-12(18)16(11)7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,18).
What are the key properties of 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 258.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 167511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).