1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H11N3O2S — CID 12036393

IUPAC1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1
InChIInChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyHLCYKGKLSMJXLZ-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.14
Rot. Bonds2

About 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 12036393) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID12036393
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1
InChIInChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyHLCYKGKLSMJXLZ-UHFFFAOYSA-N
XLogP2.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
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-pyridin-3-ylpyrrolidine-2,5-dione
CID 2737832
1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 112597689
1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
CID 155228922
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6361795
1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154114925
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2049348
5-pyridin-3-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 91809542
3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)-1-pyridin-3-ylpyrrolidine-2,5-dione
CID 134262810
1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2798623
(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 7060312
2-phenyl-3-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2731887
3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
CID 44626811

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 12036393) is 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HLCYKGKLSMJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 297.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 12036393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).