5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H14N2O3S — CID 3004346

IUPAC5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CCC1C(=O)NC(=S)NC1=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H14N2O3S/c20-14(8-7-13-15(21)18-17(23)19-16(13)22)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,18,19,21,22,23)
InChIKeyYBMIYGLVWJCHGU-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.95
Rot. Bonds4

About 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3004346) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3004346
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CCC1C(=O)NC(=S)NC1=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H14N2O3S/c20-14(8-7-13-15(21)18-17(23)19-16(13)22)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,18,19,21,22,23)
InChIKeyYBMIYGLVWJCHGU-UHFFFAOYSA-N
XLogP1.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
CID 10286132
1-(6-bromonaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978147
3-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-1-naphthalen-2-ylpropan-1-one
CID 174473380
N-ethyl-4-naphthalen-2-yl-4-oxobutanamide
CID 9076388
3-(2-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 105094898
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
N-cyclopropyl-2-[2-(4-naphthalen-2-yl-4-oxobutanoyl)hydrazinyl]-2-oxoacetamide
CID 8532575
1-naphthalen-2-yl-5-piperazin-1-ylpentan-1-one
CID 59200501

Frequently Asked Questions

What is the IUPAC name of 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3004346) is 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C(CCC1C(=O)NC(=S)NC1=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YBMIYGLVWJCHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-14(8-7-13-15(21)18-17(23)19-16(13)22)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,18,19,21,22,23).
What are the key properties of 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 326.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-naphthalen-2-yl-3-oxopropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).