3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H19N3OS — CID 935390

IUPAC3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCN1CCCCC1
InChIInChI=1S/C15H19N3OS/c19-14-12-6-2-3-7-13(12)16-15(20)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,20)
InChIKeyIMZTYDPFGJUJEO-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.54
Rot. Bonds3

About 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 935390) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID935390
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCN1CCCCC1
InChIInChI=1S/C15H19N3OS/c19-14-12-6-2-3-7-13(12)16-15(20)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,20)
InChIKeyIMZTYDPFGJUJEO-UHFFFAOYSA-N
XLogP2.54
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 935390) is 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCN1CCCCC1.
What is the InChIKey of 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IMZTYDPFGJUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-14-12-6-2-3-7-13(12)16-15(20)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,20).
What are the key properties of 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).