1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione

C20H24FN6S+ — CID 9242751

IUPAC1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2=S)cc1C
InChIInChI=1S/C20H23FN6S/c1-15-3-6-19(13-16(15)2)27-20(28)26(22-23-27)14-24-9-11-25(12-10-24)18-7-4-17(21)5-8-18/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeySLQPNFLFLHIILN-UHFFFAOYSA-O
MW399.52 g/mol
LogP1.92
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione

1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione (PubChem CID 9242751) has the molecular formula C20H24FN6S+ and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
PubChem CID9242751
Molecular FormulaC20H24FN6S+
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2=S)cc1C
InChIInChI=1S/C20H23FN6S/c1-15-3-6-19(13-16(15)2)27-20(28)26(22-23-27)14-24-9-11-25(12-10-24)18-7-4-17(21)5-8-18/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeySLQPNFLFLHIILN-UHFFFAOYSA-O
XLogP1.92
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
1-[4-[4-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 9243905
1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
CID 9243233
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942770
(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9244586
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione (CID 9242751) is 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione is Cc1ccc(-n2nnn(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2=S)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione?
The InChIKey is SLQPNFLFLHIILN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN6S/c1-15-3-6-19(13-16(15)2)27-20(28)26(22-23-27)14-24-9-11-25(12-10-24)18-7-4-17(21)5-8-18/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione?
1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione has a molecular weight of 399.52 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9242751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).