2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one

C15H14N4OS — CID 135499790

IUPAC2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C15H14N4OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h1-7H,8,16H2,(H3,17,18,19,20)
InChIKeyBFQQUBLIUNMFTG-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.38
Rot. Bonds3

About 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one

2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135499790) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135499790
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C15H14N4OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h1-7H,8,16H2,(H3,17,18,19,20)
InChIKeyBFQQUBLIUNMFTG-UHFFFAOYSA-N
XLogP2.38
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diaminoquinazolin-4-ol
CID 135413405
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One
CID 135445363
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One
CID 135461936
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
CID 135509113
N-(4-hydroxyquinazolin-2-yl)-2-(methylsulfanyl)benzamide
CID 135433187
3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one
CID 135838233
Stk723913
CID 135408573
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfamoyl]benzamide
CID 135488903
2-(benzylsulfanyl)-N-(4-hydroxyquinazolin-2-yl)benzamide
CID 135402519
2-(ethylthio)-N-(4-oxo-1,4-dihydro-2-quinazolinyl)benzamide
CID 135460578
3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one
CID 135838213
2-(((2-aminophenyl)thio)methyl)quinazolin-4(3H)-one
CID 135511450

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one (CID 135499790) is 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one is Nc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is BFQQUBLIUNMFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h1-7H,8,16H2,(H3,17,18,19,20).
What are the key properties of 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135499790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).