7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

C11H10N4OS — CID 114184738

IUPAC7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ncon1
InChIInChI=1S/C11H10N4OS/c1-7-3-2-4-8-10(7)13-11(17)15(8)5-9-12-6-16-14-9/h2-4,6H,5H2,1H3,(H,13,17)
InChIKeyROWZHPDADISNIH-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.44
Rot. Bonds2

About 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 114184738) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID114184738
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2Cc1ncon1
InChIInChI=1S/C11H10N4OS/c1-7-3-2-4-8-10(7)13-11(17)15(8)5-9-12-6-16-14-9/h2-4,6H,5H2,1H3,(H,13,17)
InChIKeyROWZHPDADISNIH-UHFFFAOYSA-N
XLogP2.44
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.44
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

7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
7-methyl-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 114041539
3-(furan-3-ylmethyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041617
6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184727
5-chloro-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405472
4-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-imidazole-2-thione
CID 106407585
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
N,N-dimethyl-3-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 114041568
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106406613
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106405870

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 114184738) is 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is Cc1cccc2c1[nH]c(=S)n2Cc1ncon1.
What is the InChIKey of 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is ROWZHPDADISNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-7-3-2-4-8-10(7)13-11(17)15(8)5-9-12-6-16-14-9/h2-4,6H,5H2,1H3,(H,13,17).
What are the key properties of 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 246.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114184738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).