1H-1,10-phenanthroline-2-thione

C12H8N2S — CID 12830238

IUPAC1H-1,10-phenanthroline-2-thione
SMILESS=c1ccc2ccc3cccnc3c2[nH]1
InChIInChI=1S/C12H8N2S/c15-10-6-5-9-4-3-8-2-1-7-13-11(8)12(9)14-10/h1-7H,(H,14,15)
InChIKeyOQXCFCDEPHDWRC-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.45
Rot. Bonds

About 1H-1,10-phenanthroline-2-thione

1H-1,10-phenanthroline-2-thione (PubChem CID 12830238) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 1H-1,10-phenanthroline-2-thione.

Molecular Properties

Compound Name1H-1,10-phenanthroline-2-thione
PubChem CID12830238
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name1H-1,10-phenanthroline-2-thione
SMILESS=c1ccc2ccc3cccnc3c2[nH]1
InChIInChI=1S/C12H8N2S/c15-10-6-5-9-4-3-8-2-1-7-13-11(8)12(9)14-10/h1-7H,(H,14,15)
InChIKeyOQXCFCDEPHDWRC-UHFFFAOYSA-N
XLogP3.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
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osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
1H-pyrido[3,2-h]quinoxalin-2-one
CID 69471566
1H-pyrrolo[2,3-c]azepin-8-one
CID 18626913
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
iron(2+);bis(1,10-phenanthroline);dicyanide
CID 117059127
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820

Frequently Asked Questions

What is the IUPAC name of 1H-1,10-phenanthroline-2-thione?
The IUPAC name of 1H-1,10-phenanthroline-2-thione (CID 12830238) is 1H-1,10-phenanthroline-2-thione.
What is the SMILES notation for 1H-1,10-phenanthroline-2-thione?
The canonical SMILES for 1H-1,10-phenanthroline-2-thione is S=c1ccc2ccc3cccnc3c2[nH]1.
What is the InChIKey of 1H-1,10-phenanthroline-2-thione?
The InChIKey is OQXCFCDEPHDWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c15-10-6-5-9-4-3-8-2-1-7-13-11(8)12(9)14-10/h1-7H,(H,14,15).
What are the key properties of 1H-1,10-phenanthroline-2-thione?
1H-1,10-phenanthroline-2-thione has a molecular weight of 212.28 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,10-phenanthroline-2-thione is sourced from PubChem (CID 12830238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).