3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C13H12N4OS — CID 63296109

IUPAC3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1ccnc1Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H12N4OS/c1-16-7-6-14-11(16)8-17-12(18)9-4-2-3-5-10(9)15-13(17)19/h2-7H,8H2,1H3,(H,15,19)
InChIKeyACFSOWYNAMOURI-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.84
Rot. Bonds2

About 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 63296109) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID63296109
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1ccnc1Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H12N4OS/c1-16-7-6-14-11(16)8-17-12(18)9-4-2-3-5-10(9)15-13(17)19/h2-7H,8H2,1H3,(H,15,19)
InChIKeyACFSOWYNAMOURI-UHFFFAOYSA-N
XLogP1.84
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 63296109) is 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is Cn1ccnc1Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ACFSOWYNAMOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-16-7-6-14-11(16)8-17-12(18)9-4-2-3-5-10(9)15-13(17)19/h2-7H,8H2,1H3,(H,15,19).
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 272.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 63296109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).