3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione

C10H11N3O2S — CID 10847477

IUPAC3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione
SMILESCOc1cnc(-n2cc[nH]c2=S)cc1OC
InChIInChI=1S/C10H11N3O2S/c1-14-7-5-9(12-6-8(7)15-2)13-4-3-11-10(13)16/h3-6H,1-2H3,(H,11,16)
InChIKeyODHPMJGRHJLCNK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.95
Rot. Bonds3

About 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione

3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione (PubChem CID 10847477) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione
PubChem CID10847477
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione
SMILESCOc1cnc(-n2cc[nH]c2=S)cc1OC
InChIInChI=1S/C10H11N3O2S/c1-14-7-5-9(12-6-8(7)15-2)13-4-3-11-10(13)16/h3-6H,1-2H3,(H,11,16)
InChIKeyODHPMJGRHJLCNK-UHFFFAOYSA-N
XLogP1.95
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione (CID 10847477) is 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione is COc1cnc(-n2cc[nH]c2=S)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione?
The InChIKey is ODHPMJGRHJLCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-14-7-5-9(12-6-8(7)15-2)13-4-3-11-10(13)16/h3-6H,1-2H3,(H,11,16).
What are the key properties of 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione?
3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione has a molecular weight of 237.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione is sourced from PubChem (CID 10847477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).