6-amino-2-methylsulfanyl-3H-quinazolin-4-one

C9H9N3OS — CID 136809642

IUPAC6-amino-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C9H9N3OS/c1-14-9-11-7-3-2-5(10)4-6(7)8(13)12-9/h2-4H,10H2,1H3,(H,11,12,13)
InChIKeyKISMDYIKHGUCRU-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.23
Rot. Bonds1

About 6-amino-2-methylsulfanyl-3H-quinazolin-4-one

6-amino-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 136809642) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 6-amino-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID136809642
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name6-amino-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C9H9N3OS/c1-14-9-11-7-3-2-5(10)4-6(7)8(13)12-9/h2-4H,10H2,1H3,(H,11,12,13)
InChIKeyKISMDYIKHGUCRU-UHFFFAOYSA-N
XLogP1.23
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.23
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-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
CID 136809651
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
CID 136809643
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one
CID 136809560
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-(4-methylpiperazin-1-yl)-3H-quinazolin-4-one
CID 136808513
6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809328
6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136901105
6-amino-2-(2-methylphenoxy)-3H-quinazolin-4-one
CID 136809447

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-methylsulfanyl-3H-quinazolin-4-one (CID 136809642) is 6-amino-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is KISMDYIKHGUCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-14-9-11-7-3-2-5(10)4-6(7)8(13)12-9/h2-4H,10H2,1H3,(H,11,12,13).
What are the key properties of 6-amino-2-methylsulfanyl-3H-quinazolin-4-one?
6-amino-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 207.26 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 136809642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).