2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one

C16H16N4OS — CID 135509113

IUPAC2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNCc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKeyCBFXRTSHUMEYKQ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.26
Rot. Bonds4

About 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one

2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135509113) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135509113
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNCc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKeyCBFXRTSHUMEYKQ-UHFFFAOYSA-N
XLogP2.26
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one (CID 135509113) is 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one is NCc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is CBFXRTSHUMEYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21).
What are the key properties of 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one?
2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135509113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).