3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H19N3O3S — CID 3242255

IUPAC3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c20-14(18-8-10-22-11-9-18)6-3-7-19-15(21)12-4-1-2-5-13(12)17-16(19)23/h1-2,4-5H,3,6-11H2,(H,17,23)
InChIKeyJPFBXVHVSCESAC-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.70
Rot. Bonds4

About 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3242255) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3242255
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c20-14(18-8-10-22-11-9-18)6-3-7-19-15(21)12-4-1-2-5-13(12)17-16(19)23/h1-2,4-5H,3,6-11H2,(H,17,23)
InChIKeyJPFBXVHVSCESAC-UHFFFAOYSA-N
XLogP1.70
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Altanserin
CID 3033677
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
Moquizone
CID 63216
Diacylglycerol Kinase Inhibitor Ii
CID 657356
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
3-Methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 747056
N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3242255) is 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1.
What is the InChIKey of 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JPFBXVHVSCESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-14(18-8-10-22-11-9-18)6-3-7-19-15(21)12-4-1-2-5-13(12)17-16(19)23/h1-2,4-5H,3,6-11H2,(H,17,23).
What are the key properties of 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).