3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione

C15H15N3OS — CID 115551903

IUPAC3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3cccc(C)c32)cn1
InChIInChI=1S/C15H15N3OS/c1-10-4-3-5-12-14(10)18(15(20)17-12)9-11-6-7-13(19-2)16-8-11/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyUTZLPWBAIYMAIL-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.46
Rot. Bonds3

About 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione

3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551903) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551903
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3cccc(C)c32)cn1
InChIInChI=1S/C15H15N3OS/c1-10-4-3-5-12-14(10)18(15(20)17-12)9-11-6-7-13(19-2)16-8-11/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyUTZLPWBAIYMAIL-UHFFFAOYSA-N
XLogP3.46
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.46
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

6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306401
5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 115470091
3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione
CID 81335625
3-[(6-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289728
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62991408
3-[(4-methoxyphenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209083
5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 61059183
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551894

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione (CID 115551903) is 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione is COc1ccc(Cn2c(=S)[nH]c3cccc(C)c32)cn1.
What is the InChIKey of 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is UTZLPWBAIYMAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-4-3-5-12-14(10)18(15(20)17-12)9-11-6-7-13(19-2)16-8-11/h3-8H,9H2,1-2H3,(H,17,20).
What are the key properties of 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione?
3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 285.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).