3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H19N3OS — CID 17171444

IUPAC3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCCC(Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C15H19N3OS/c1-17-8-4-5-11(9-17)10-18-14(19)12-6-2-3-7-13(12)16-15(18)20/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,20)
InChIKeyQKSSWUPLNHXNGD-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.40
Rot. Bonds2

About 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 17171444) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID17171444
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCCC(Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C15H19N3OS/c1-17-8-4-5-11(9-17)10-18-14(19)12-6-2-3-7-13(12)16-15(18)20/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,20)
InChIKeyQKSSWUPLNHXNGD-UHFFFAOYSA-N
XLogP2.40
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinazolinedione
CID 64048
Ketanserin
CID 3822
Altanserin
CID 3033677
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
Diacylglycerol Kinase Inhibitor Ii
CID 657356
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
4-butyl-1-sulfanyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2120114

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 17171444) is 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is CN1CCCC(Cn2c(=S)[nH]c3ccccc3c2=O)C1.
What is the InChIKey of 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QKSSWUPLNHXNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-17-8-4-5-11(9-17)10-18-14(19)12-6-2-3-7-13(12)16-15(18)20/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,20).
What are the key properties of 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 17171444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).