5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione

C11H10N4S2 — CID 156905621

IUPAC5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(CCn2cnc3ccccc32)s1
InChIInChI=1S/C11H10N4S2/c16-11-14-13-10(17-11)5-6-15-7-12-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,14,16)
InChIKeyJGPVRVXUXDPCKG-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.79
Rot. Bonds3

About 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 156905621) has the molecular formula C11H10N4S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID156905621
Molecular FormulaC11H10N4S2
Molecular Weight262.36 g/mol
Exact Mass262.03
IUPAC Name5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(CCn2cnc3ccccc32)s1
InChIInChI=1S/C11H10N4S2/c16-11-14-13-10(17-11)5-6-15-7-12-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,14,16)
InChIKeyJGPVRVXUXDPCKG-UHFFFAOYSA-N
XLogP2.79
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 156905620
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1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
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1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
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2-(benzimidazol-1-yl)ethanesulfonyl fluoride
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CID 62228178
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(18-phenyloctadecyl)benzimidazole
CID 67925718
1-[(E)-pent-3-enyl]benzimidazole
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3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
1-[2-(3-pyridin-2-ylazetidin-1-yl)ethyl]benzimidazole
CID 118763615

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione (CID 156905621) is 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(CCn2cnc3ccccc32)s1.
What is the InChIKey of 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JGPVRVXUXDPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S2/c16-11-14-13-10(17-11)5-6-15-7-12-8-3-1-2-4-9(8)15/h1-4,7H,5-6H2,(H,14,16).
What are the key properties of 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 262.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 156905621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).