3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione

C11H13N3OS — CID 81335625

IUPAC3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(Cn2cc(C)[nH]c2=S)cn1
InChIInChI=1S/C11H13N3OS/c1-8-6-14(11(16)13-8)7-9-3-4-10(15-2)12-5-9/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyRSWPHIBXNVCGLL-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.31
Rot. Bonds3

About 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione

3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81335625) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione
PubChem CID81335625
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(Cn2cc(C)[nH]c2=S)cn1
InChIInChI=1S/C11H13N3OS/c1-8-6-14(11(16)13-8)7-9-3-4-10(15-2)12-5-9/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyRSWPHIBXNVCGLL-UHFFFAOYSA-N
XLogP2.31
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione (CID 81335625) is 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione is COc1ccc(Cn2cc(C)[nH]c2=S)cn1.
What is the InChIKey of 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is RSWPHIBXNVCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-6-14(11(16)13-8)7-9-3-4-10(15-2)12-5-9/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of 3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione?
3-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 235.31 g/mol, XLogP of 2.31, 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]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).