3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione

C12H11N3OS — CID 19105051

IUPAC3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(Cn2c(=S)[nH]c3ccccc32)o1
InChIInChI=1S/C12H11N3OS/c1-8-13-6-9(16-8)7-15-11-5-3-2-4-10(11)14-12(15)17/h2-6H,7H2,1H3,(H,14,17)
InChIKeyYTDSXVVVRQJUAQ-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.04
Rot. Bonds2

About 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione

3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 19105051) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID19105051
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(Cn2c(=S)[nH]c3ccccc32)o1
InChIInChI=1S/C12H11N3OS/c1-8-13-6-9(16-8)7-15-11-5-3-2-4-10(11)14-12(15)17/h2-6H,7H2,1H3,(H,14,17)
InChIKeyYTDSXVVVRQJUAQ-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

3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione
CID 67908894
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
3-prop-2-ynyl-1H-benzimidazole-2-thione
CID 1492399
6-methyl-3-[(5-methylfuran-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301518
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 62907167
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296475
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 19105051) is 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1ncc(Cn2c(=S)[nH]c3ccccc32)o1.
What is the InChIKey of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is YTDSXVVVRQJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-13-6-9(16-8)7-15-11-5-3-2-4-10(11)14-12(15)17/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione?
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-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 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 19105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).