ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione

C10H9N2O2RuS — CID 156706986

IUPACruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2[c-]ccc(S)c2)C(=O)N1.[Ru+]
InChIInChI=1S/C10H9N2O2S.Ru/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(15)6-7;/h1,3,6,15H,4-5H2,(H,11,13,14);/q-1;+1
InChIKeyUUXWKTPLLZIVKS-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.22
Rot. Bonds1

About ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione

ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione (PubChem CID 156706986) has the molecular formula C10H9N2O2RuS and a molecular weight of 322.33 g/mol. Its IUPAC name is ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Nameruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione
PubChem CID156706986
Molecular FormulaC10H9N2O2RuS
Molecular Weight322.33 g/mol
Exact Mass322.94
IUPAC Nameruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2[c-]ccc(S)c2)C(=O)N1.[Ru+]
InChIInChI=1S/C10H9N2O2S.Ru/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(15)6-7;/h1,3,6,15H,4-5H2,(H,11,13,14);/q-1;+1
InChIKeyUUXWKTPLLZIVKS-UHFFFAOYSA-N
XLogP1.22
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 144982590
1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
CID 167250267
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 167250435
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565222
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565229
Actinium;1-phenyl-1,3-diazinane-2,4-dione;propane
CID 176713566
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565223
1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565230

Frequently Asked Questions

What is the IUPAC name of ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione (CID 156706986) is ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione is O=C1CCN(c2[c-]ccc(S)c2)C(=O)N1.[Ru+].
What is the InChIKey of ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione?
The InChIKey is UUXWKTPLLZIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O2S.Ru/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(15)6-7;/h1,3,6,15H,4-5H2,(H,11,13,14);/q-1;+1.
What are the key properties of ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione?
ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione has a molecular weight of 322.33 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(1+);1-(3-sulfanylbenzene-6-id-1-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156706986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).