6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one

C13H16N4OS — CID 136808674

IUPAC6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one
SMILESCN(c1nc2ccc(N)cc2c(=O)[nH]1)C1CCSC1
InChIInChI=1S/C13H16N4OS/c1-17(9-4-5-19-7-9)13-15-11-3-2-8(14)6-10(11)12(18)16-13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,18)
InChIKeyPPAWZHIBZMTAJS-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.45
Rot. Bonds2

About 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one

6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one (PubChem CID 136808674) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one
PubChem CID136808674
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one
SMILESCN(c1nc2ccc(N)cc2c(=O)[nH]1)C1CCSC1
InChIInChI=1S/C13H16N4OS/c1-17(9-4-5-19-7-9)13-15-11-3-2-8(14)6-10(11)12(18)16-13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,18)
InChIKeyPPAWZHIBZMTAJS-UHFFFAOYSA-N
XLogP1.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one (CID 136808674) is 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one is CN(c1nc2ccc(N)cc2c(=O)[nH]1)C1CCSC1.
What is the InChIKey of 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one?
The InChIKey is PPAWZHIBZMTAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17(9-4-5-19-7-9)13-15-11-3-2-8(14)6-10(11)12(18)16-13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,18).
What are the key properties of 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one?
6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one has a molecular weight of 276.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136808674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).