3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H16N2O2S — CID 127038710

IUPAC3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCCCO
InChIInChI=1S/C13H16N2O2S/c16-9-5-1-4-8-15-12(17)10-6-2-3-7-11(10)14-13(15)18/h2-3,6-7,16H,1,4-5,8-9H2,(H,14,18)
InChIKeyCWJRHUZNHMQUPX-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.22
Rot. Bonds5

About 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 127038710) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID127038710
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCCCO
InChIInChI=1S/C13H16N2O2S/c16-9-5-1-4-8-15-12(17)10-6-2-3-7-11(10)14-13(15)18/h2-3,6-7,16H,1,4-5,8-9H2,(H,14,18)
InChIKeyCWJRHUZNHMQUPX-UHFFFAOYSA-N
XLogP2.22
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 15724746
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 127038710) is 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCCCCO.
What is the InChIKey of 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CWJRHUZNHMQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-9-5-1-4-8-15-12(17)10-6-2-3-7-11(10)14-13(15)18/h2-3,6-7,16H,1,4-5,8-9H2,(H,14,18).
What are the key properties of 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 264.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 127038710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).