2-piperidin-1-yl-1H-quinazoline-4-thione

C13H15N3S — CID 53364718

IUPAC2-piperidin-1-yl-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C13H15N3S/c17-12-10-6-2-3-7-11(10)14-13(15-12)16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,14,15,17)
InChIKeyXNQGRHZTCJOLLU-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.28
Rot. Bonds1

About 2-piperidin-1-yl-1H-quinazoline-4-thione

2-piperidin-1-yl-1H-quinazoline-4-thione (PubChem CID 53364718) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-piperidin-1-yl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-piperidin-1-yl-1H-quinazoline-4-thione
PubChem CID53364718
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-piperidin-1-yl-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C13H15N3S/c17-12-10-6-2-3-7-11(10)14-13(15-12)16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,14,15,17)
InChIKeyXNQGRHZTCJOLLU-UHFFFAOYSA-N
XLogP3.28
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-piperidin-1-yl-1H-quinazoline-4-thione?
The IUPAC name of 2-piperidin-1-yl-1H-quinazoline-4-thione (CID 53364718) is 2-piperidin-1-yl-1H-quinazoline-4-thione.
What is the SMILES notation for 2-piperidin-1-yl-1H-quinazoline-4-thione?
The canonical SMILES for 2-piperidin-1-yl-1H-quinazoline-4-thione is S=c1nc(N2CCCCC2)[nH]c2ccccc12.
What is the InChIKey of 2-piperidin-1-yl-1H-quinazoline-4-thione?
The InChIKey is XNQGRHZTCJOLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c17-12-10-6-2-3-7-11(10)14-13(15-12)16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,14,15,17).
What are the key properties of 2-piperidin-1-yl-1H-quinazoline-4-thione?
2-piperidin-1-yl-1H-quinazoline-4-thione has a molecular weight of 245.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-1H-quinazoline-4-thione is sourced from PubChem (CID 53364718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).