3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one

C15H19N3OS — CID 61237983

IUPAC3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H19N3OS/c1-11(10-17-8-4-5-9-17)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)
InChIKeyFYBWMNBYQKZFGO-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.72
Rot. Bonds3

About 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 61237983) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID61237983
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H19N3OS/c1-11(10-17-8-4-5-9-17)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)
InChIKeyFYBWMNBYQKZFGO-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962
4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515
1-(1-piperidin-1-ylpropan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296184
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4775907
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 61237983) is 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is CC(CN1CCCC1)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FYBWMNBYQKZFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11(10-17-8-4-5-9-17)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-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 61237983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).