6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one

C13H17N3OS — CID 113473546

IUPAC6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
SMILESCCSCCCn1cnc2ccc(N)cc2c1=O
InChIInChI=1S/C13H17N3OS/c1-2-18-7-3-6-16-9-15-12-5-4-10(14)8-11(12)13(16)17/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyIBAQNAMOXFRFEP-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.12
Rot. Bonds5

About 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one

6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one (PubChem CID 113473546) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
PubChem CID113473546
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
SMILESCCSCCCn1cnc2ccc(N)cc2c1=O
InChIInChI=1S/C13H17N3OS/c1-2-18-7-3-6-16-9-15-12-5-4-10(14)8-11(12)13(16)17/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyIBAQNAMOXFRFEP-UHFFFAOYSA-N
XLogP2.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one?
The IUPAC name of 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one (CID 113473546) is 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one?
The canonical SMILES for 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one is CCSCCCn1cnc2ccc(N)cc2c1=O.
What is the InChIKey of 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one?
The InChIKey is IBAQNAMOXFRFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-18-7-3-6-16-9-15-12-5-4-10(14)8-11(12)13(16)17/h4-5,8-9H,2-3,6-7,14H2,1H3.
What are the key properties of 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one?
6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one has a molecular weight of 263.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one is sourced from PubChem (CID 113473546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).