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

C21H27N5S+2 — CID 9243485

IUPAC1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1cccc(-n2ccn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c2=S)c1C
InChIInChI=1S/C21H25N5S/c1-17-6-5-7-19(18(17)2)26-15-14-25(21(26)27)16-23-10-12-24(13-11-23)20-8-3-4-9-22-20/h3-9,14-15H,10-13,16H2,1-2H3/p+2
InChIKeyPGHFBKHQSOBKIO-UHFFFAOYSA-P
MW381.55 g/mol
LogP1.80
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (PubChem CID 9243485) has the molecular formula C21H27N5S+2 and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
PubChem CID9243485
Molecular FormulaC21H27N5S+2
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1cccc(-n2ccn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c2=S)c1C
InChIInChI=1S/C21H25N5S/c1-17-6-5-7-19(18(17)2)26-15-14-25(21(26)27)16-23-10-12-24(13-11-23)20-8-3-4-9-22-20/h3-9,14-15H,10-13,16H2,1-2H3/p+2
InChIKeyPGHFBKHQSOBKIO-UHFFFAOYSA-P
XLogP1.80
TPSA31.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 51.80
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-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243478
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245401
4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
CID 9169972
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9241905
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9232734
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (CID 9243485) is 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is Cc1cccc(-n2ccn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The InChIKey is PGHFBKHQSOBKIO-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25N5S/c1-17-6-5-7-19(18(17)2)26-15-14-25(21(26)27)16-23-10-12-24(13-11-23)20-8-3-4-9-22-20/h3-9,14-15H,10-13,16H2,1-2H3/p+2.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione has a molecular weight of 381.55 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 9243485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).