4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C12H11ClN4OS — CID 106419426

IUPAC4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cccc(Cl)c32)no1
InChIInChI=1S/C12H11ClN4OS/c1-7-14-10(16-18-7)5-6-17-11-8(13)3-2-4-9(11)15-12(17)19/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyXMQXCWVUQXDMTA-UHFFFAOYSA-N
MW294.77 g/mol
LogP3.29
Rot. Bonds3

About 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione

4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419426) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419426
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cccc(Cl)c32)no1
InChIInChI=1S/C12H11ClN4OS/c1-7-14-10(16-18-7)5-6-17-11-8(13)3-2-4-9(11)15-12(17)19/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyXMQXCWVUQXDMTA-UHFFFAOYSA-N
XLogP3.29
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 53.29
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

4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106420110
4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
7-chloro-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106419701
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 80688561
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419426) is 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3cccc(Cl)c32)no1.
What is the InChIKey of 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is XMQXCWVUQXDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-7-14-10(16-18-7)5-6-17-11-8(13)3-2-4-9(11)15-12(17)19/h2-4H,5-6H2,1H3,(H,15,19).
What are the key properties of 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 294.77 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).