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

C14H17N3O2S — CID 79071254

IUPAC3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCOC(Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C14H17N3O2S/c1-16-6-7-19-10(8-16)9-17-13(18)11-4-2-3-5-12(11)15-14(17)20/h2-5,10H,6-9H2,1H3,(H,15,20)
InChIKeyVYOHNFOVLIHMSG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.39
Rot. Bonds2

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

3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 79071254) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID79071254
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCN1CCOC(Cn2c(=S)[nH]c3ccccc3c2=O)C1
InChIInChI=1S/C14H17N3O2S/c1-16-6-7-19-10(8-16)9-17-13(18)11-4-2-3-5-12(11)15-14(17)20/h2-5,10H,6-9H2,1H3,(H,15,20)
InChIKeyVYOHNFOVLIHMSG-UHFFFAOYSA-N
XLogP1.39
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 79071254) is 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is CN1CCOC(Cn2c(=S)[nH]c3ccccc3c2=O)C1.
What is the InChIKey of 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VYOHNFOVLIHMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-6-7-19-10(8-16)9-17-13(18)11-4-2-3-5-12(11)15-14(17)20/h2-5,10H,6-9H2,1H3,(H,15,20).
What are the key properties of 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 291.38 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 79071254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).