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

C20H24ClN5S+2 — CID 9243434

IUPAC1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1c(Cl)cccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C20H22ClN5S/c1-16-17(21)5-4-6-18(16)26-14-13-25(20(26)27)15-23-9-11-24(12-10-23)19-7-2-3-8-22-19/h2-8,13-14H,9-12,15H2,1H3/p+2
InChIKeyGRDIYZQPHZGNNR-UHFFFAOYSA-P
MW401.97 g/mol
LogP2.15
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (PubChem CID 9243434) has the molecular formula C20H24ClN5S+2 and a molecular weight of 401.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
PubChem CID9243434
Molecular FormulaC20H24ClN5S+2
Molecular Weight401.97 g/mol
Exact Mass401.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESCc1c(Cl)cccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S
InChIInChI=1S/C20H22ClN5S/c1-16-17(21)5-4-6-18(16)26-14-13-25(20(26)27)15-23-9-11-24(12-10-23)19-7-2-3-8-22-19/h2-8,13-14H,9-12,15H2,1H3/p+2
InChIKeyGRDIYZQPHZGNNR-UHFFFAOYSA-P
XLogP2.15
TPSA31.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 52.15
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-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243478
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
CID 9169972
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9241905
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9232734
N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245401
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 9035516

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (CID 9243434) is 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is Cc1c(Cl)cccc1-n1ccn(C[NH+]2CCN(c3cccc[nH+]3)CC2)c1=S.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The InChIKey is GRDIYZQPHZGNNR-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22ClN5S/c1-16-17(21)5-4-6-18(16)26-14-13-25(20(26)27)15-23-9-11-24(12-10-23)19-7-2-3-8-22-19/h2-8,13-14H,9-12,15H2,1H3/p+2.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione has a molecular weight of 401.97 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 9243434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).