1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione

C17H20FN7S+2 — CID 9280823

IUPAC1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
SMILESFc1cccc(-n2nnn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c2=S)c1
InChIInChI=1S/C17H18FN7S/c18-14-2-1-3-16(12-14)25-17(26)24(20-21-25)13-22-8-10-23(11-9-22)15-4-6-19-7-5-15/h1-7,12H,8-11,13H2/p+2
InChIKeyWQIDGQNTEYEGHH-UHFFFAOYSA-P
MW373.46 g/mol
LogP0.11
Rot. Bonds4

About 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione

1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione (PubChem CID 9280823) has the molecular formula C17H20FN7S+2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
PubChem CID9280823
Molecular FormulaC17H20FN7S+2
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC Name1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
SMILESFc1cccc(-n2nnn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c2=S)c1
InChIInChI=1S/C17H18FN7S/c18-14-2-1-3-16(12-14)25-17(26)24(20-21-25)13-22-8-10-23(11-9-22)15-4-6-19-7-5-15/h1-7,12H,8-11,13H2/p+2
InChIKeyWQIDGQNTEYEGHH-UHFFFAOYSA-P
XLogP0.11
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.11
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-(3,4-dimethylphenyl)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione
CID 9242751
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9280406
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
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 9238649
1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
CID 9332253
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
1-(3-chlorophenyl)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9241905
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The IUPAC name of 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione (CID 9280823) is 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The canonical SMILES for 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione is Fc1cccc(-n2nnn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c2=S)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
The InChIKey is WQIDGQNTEYEGHH-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18FN7S/c18-14-2-1-3-16(12-14)25-17(26)24(20-21-25)13-22-8-10-23(11-9-22)15-4-6-19-7-5-15/h1-7,12H,8-11,13H2/p+2.
What are the key properties of 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione?
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione has a molecular weight of 373.46 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione is sourced from PubChem (CID 9280823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).