5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione

C12H11N3OS — CID 114186474

IUPAC5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(Cc3ccno3)c2c1
InChIInChI=1S/C12H11N3OS/c1-8-2-3-10-11(6-8)15(12(17)14-10)7-9-4-5-13-16-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyDROGQOUAHHSNNR-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.04
Rot. Bonds2

About 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione

5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 114186474) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID114186474
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(Cc3ccno3)c2c1
InChIInChI=1S/C12H11N3OS/c1-8-2-3-10-11(6-8)15(12(17)14-10)7-9-4-5-13-16-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyDROGQOUAHHSNNR-UHFFFAOYSA-N
XLogP3.04
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241740
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62991053
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115470175

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione (CID 114186474) is 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(Cc3ccno3)c2c1.
What is the InChIKey of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is DROGQOUAHHSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-2-3-10-11(6-8)15(12(17)14-10)7-9-4-5-13-16-9/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione?
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 245.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114186474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).