6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one

C15H13N3OS — CID 136809643

IUPAC6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
SMILESCc1cccc(Sc2nc3ccc(N)cc3c(=O)[nH]2)c1
InChIInChI=1S/C15H13N3OS/c1-9-3-2-4-11(7-9)20-15-17-13-6-5-10(16)8-12(13)14(19)18-15/h2-8H,16H2,1H3,(H,17,18,19)
InChIKeyBJEIONOTIYRQRJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.96
Rot. Bonds2

About 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one

6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one (PubChem CID 136809643) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
PubChem CID136809643
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
SMILESCc1cccc(Sc2nc3ccc(N)cc3c(=O)[nH]2)c1
InChIInChI=1S/C15H13N3OS/c1-9-3-2-4-11(7-9)20-15-17-13-6-5-10(16)8-12(13)14(19)18-15/h2-8H,16H2,1H3,(H,17,18,19)
InChIKeyBJEIONOTIYRQRJ-UHFFFAOYSA-N
XLogP2.96
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
CID 136809651
6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
2-amino-5-(3-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 121220739
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
6-amino-2-(2-methylphenoxy)-3H-quinazolin-4-one
CID 136809447
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
6-amino-2-[(2-methyl-3-pyridinyl)oxy]-3H-quinazolin-4-one
CID 136809559
6-amino-2-(2,3-dichloroanilino)-3H-quinazolin-4-one
CID 136808641
5-(3-methylphenyl)sulfanylpyrazin-2-amine
CID 80664435

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one (CID 136809643) is 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one is Cc1cccc(Sc2nc3ccc(N)cc3c(=O)[nH]2)c1.
What is the InChIKey of 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one?
The InChIKey is BJEIONOTIYRQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-9-3-2-4-11(7-9)20-15-17-13-6-5-10(16)8-12(13)14(19)18-15/h2-8H,16H2,1H3,(H,17,18,19).
What are the key properties of 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one?
6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 136809643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).