3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

C13H15N3OS — CID 167998346

IUPAC3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=CC=CC2=NC(=S)N1C1CCNCC1
InChIInChI=1S/C13H15N3OS/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)9-5-7-14-8-6-9/h1-4,9-10,14H,5-8H2
InChIKeyWUTCZLPXLRDJTA-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.05
Rot. Bonds1

About 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 167998346) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID167998346
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=CC=CC2=NC(=S)N1C1CCNCC1
InChIInChI=1S/C13H15N3OS/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)9-5-7-14-8-6-9/h1-4,9-10,14H,5-8H2
InChIKeyWUTCZLPXLRDJTA-UHFFFAOYSA-N
XLogP1.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
CID 78351305
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
4-fluoro-1-piperidin-4-yl-3,3a-dihydroimidazo[4,5-b]pyridin-2-one
CID 86595029
1-piperidin-4-ylpyrrolidine-2,5-dione;hydrochloride
CID 20556253
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
(5S)-5-phenyl-3-piperidin-4-ylimidazolidine-2,4-dione
CID 94754129
6-piperidin-4-yl-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 82395106
3-(2,4-dimethylphenyl)-4aH-quinazoline-2,4-dione
CID 78326275
1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
CID 73370018
3-amino-1-piperidin-4-yl-3H-indol-2-one
CID 174586562
2-(4-fluorophenyl)-4aH-quinazolin-4-one
CID 78213954
3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one
CID 172637249

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 167998346) is 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C=CC=CC2=NC(=S)N1C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is WUTCZLPXLRDJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)9-5-7-14-8-6-9/h1-4,9-10,14H,5-8H2.
What are the key properties of 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 261.35 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 167998346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).