3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H16N2OS — CID 113226950

IUPAC3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(Cn1c(=S)[nH]c2ccccc2c1=O)C1CC1
InChIInChI=1S/C14H16N2OS/c1-9(10-6-7-10)8-16-13(17)11-4-2-3-5-12(11)15-14(16)18/h2-5,9-10H,6-8H2,1H3,(H,15,18)
InChIKeyCIALUDGRNKNGNS-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.11
Rot. Bonds3

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

3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 113226950) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID113226950
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(Cn1c(=S)[nH]c2ccccc2c1=O)C1CC1
InChIInChI=1S/C14H16N2OS/c1-9(10-6-7-10)8-16-13(17)11-4-2-3-5-12(11)15-14(16)18/h2-5,9-10H,6-8H2,1H3,(H,15,18)
InChIKeyCIALUDGRNKNGNS-UHFFFAOYSA-N
XLogP3.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.11
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

3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55478278
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51210850
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 113226950) is 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(Cn1c(=S)[nH]c2ccccc2c1=O)C1CC1.
What is the InChIKey of 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CIALUDGRNKNGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9(10-6-7-10)8-16-13(17)11-4-2-3-5-12(11)15-14(16)18/h2-5,9-10H,6-8H2,1H3,(H,15,18).
What are the key properties of 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 260.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 113226950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).