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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Related Compounds

3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551903
4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62991408
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
4-[(6-methoxy-3-pyridinyl)methyl]piperazine-2,6-dione
CID 55237904
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpyrazol-5-amine
CID 114936958
6-hydroxy-1-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-2,4-dione
CID 170923877
(6-methoxy-3-pyridinyl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185123
5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106476916
6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
CID 170903961
(1R,2S,6R,7S)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 164818164

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).