1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione

C20H22ClN4S+ — CID 9241905

IUPAC1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESS=c1n(C[NH+]2CCN(c3ccccc3)CC2)ccn1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4S/c21-17-5-4-8-19(15-17)25-14-13-24(20(25)26)16-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h1-8,13-15H,9-12,16H2/p+1
InChIKeyPRNIFLNPLYZMEF-UHFFFAOYSA-O
MW385.94 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione

1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (PubChem CID 9241905) has the molecular formula C20H22ClN4S+ and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
PubChem CID9241905
Molecular FormulaC20H22ClN4S+
Molecular Weight385.94 g/mol
Exact Mass385.12
IUPAC Name1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
SMILESS=c1n(C[NH+]2CCN(c3ccccc3)CC2)ccn1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4S/c21-17-5-4-8-19(15-17)25-14-13-24(20(25)26)16-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h1-8,13-15H,9-12,16H2/p+1
InChIKeyPRNIFLNPLYZMEF-UHFFFAOYSA-O
XLogP3.02
TPSA17.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.02
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

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 2401875
3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406
(2R)-1-(3-chlorophenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6986660
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
CID 2346026
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione (CID 9241905) is 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is S=c1n(C[NH+]2CCN(c3ccccc3)CC2)ccn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
The InChIKey is PRNIFLNPLYZMEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4S/c21-17-5-4-8-19(15-17)25-14-13-24(20(25)26)16-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h1-8,13-15H,9-12,16H2/p+1.
What are the key properties of 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione?
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione has a molecular weight of 385.94 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 9241905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).