5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione

C10H6N4OS — CID 62876051

IUPAC5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3nccnc3c2)o1
InChIInChI=1S/C10H6N4OS/c16-10-14-13-9(15-10)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H,(H,14,16)
InChIKeyYBIHADFEKVCRTF-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.34
Rot. Bonds1

About 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione

5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 62876051) has the molecular formula C10H6N4OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione
PubChem CID62876051
Molecular FormulaC10H6N4OS
Molecular Weight230.25 g/mol
Exact Mass230.03
IUPAC Name5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3nccnc3c2)o1
InChIInChI=1S/C10H6N4OS/c16-10-14-13-9(15-10)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H,(H,14,16)
InChIKeyYBIHADFEKVCRTF-UHFFFAOYSA-N
XLogP2.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione (CID 62876051) is 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc3nccnc3c2)o1.
What is the InChIKey of 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is YBIHADFEKVCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS/c16-10-14-13-9(15-10)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H,(H,14,16).
What are the key properties of 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione?
5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 230.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-quinoxalin-6-yl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 62876051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).