3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one

C18H18N2OS — CID 2994115

IUPAC3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one
SMILESCc1ccc(SCCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2OS/c1-14-7-9-15(10-8-14)22-12-4-11-20-13-19-17-6-3-2-5-16(17)18(20)21/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyQQBBABXOIPOMOY-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.89
Rot. Bonds5

About 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one

3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one (PubChem CID 2994115) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one
PubChem CID2994115
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one
SMILESCc1ccc(SCCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2OS/c1-14-7-9-15(10-8-14)22-12-4-11-20-13-19-17-6-3-2-5-16(17)18(20)21/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyQQBBABXOIPOMOY-UHFFFAOYSA-N
XLogP3.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one?
The IUPAC name of 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one (CID 2994115) is 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one is Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one?
The InChIKey is QQBBABXOIPOMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-14-7-9-15(10-8-14)22-12-4-11-20-13-19-17-6-3-2-5-16(17)18(20)21/h2-3,5-10,13H,4,11-12H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one?
3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one has a molecular weight of 310.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfanylpropyl]quinazolin-4-one is sourced from PubChem (CID 2994115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).