1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione

C20H25N5S+2 — CID 9243478

IUPAC1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1ccccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C20H23N5S/c1-17-6-2-3-7-18(17)25-15-14-24(20(25)26)16-22-10-12-23(13-11-22)19-8-4-5-9-21-19/h2-9,14-15H,10-13,16H2,1H3/p+2
InChIKeyGFKRKDKPMHAGFW-UHFFFAOYSA-P
MW367.52 g/mol
LogP1.49
Rot. Bonds4

About 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione

1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (PubChem CID 9243478) has the molecular formula C20H25N5S+2 and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
PubChem CID9243478
Molecular FormulaC20H25N5S+2
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1ccccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C20H23N5S/c1-17-6-2-3-7-18(17)25-15-14-24(20(25)26)16-22-10-12-23(13-11-22)19-8-4-5-9-21-19/h2-9,14-15H,10-13,16H2,1H3/p+2
InChIKeyGFKRKDKPMHAGFW-UHFFFAOYSA-P
XLogP1.49
TPSA31.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.49
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

1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243485
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
CID 9169972
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9232734
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9241905
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245401
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (CID 9243478) is 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is Cc1ccccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S.
What is the InChIKey of 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The InChIKey is GFKRKDKPMHAGFW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N5S/c1-17-6-2-3-7-18(17)25-15-14-24(20(25)26)16-22-10-12-23(13-11-22)19-8-4-5-9-21-19/h2-9,14-15H,10-13,16H2,1H3/p+2.
What are the key properties of 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione has a molecular weight of 367.52 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 9243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).