1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione

C17H19FN6S2 — CID 9332253

IUPAC1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
SMILESFc1cccc(-n2nnn(CN3CCN(Cc4ccsc4)CC3)c2=S)c1
InChIInChI=1S/C17H19FN6S2/c18-15-2-1-3-16(10-15)24-17(25)23(19-20-24)13-22-7-5-21(6-8-22)11-14-4-9-26-12-14/h1-4,9-10,12H,5-8,11,13H2
InChIKeyVSGCHMZRYDWHQP-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.77
Rot. Bonds5

About 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione

1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione (PubChem CID 9332253) has the molecular formula C17H19FN6S2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
PubChem CID9332253
Molecular FormulaC17H19FN6S2
Molecular Weight390.51 g/mol
Exact Mass390.11
IUPAC Name1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
SMILESFc1cccc(-n2nnn(CN3CCN(Cc4ccsc4)CC3)c2=S)c1
InChIInChI=1S/C17H19FN6S2/c18-15-2-1-3-16(10-15)24-17(25)23(19-20-24)13-22-7-5-21(6-8-22)11-14-4-9-26-12-14/h1-4,9-10,12H,5-8,11,13H2
InChIKeyVSGCHMZRYDWHQP-UHFFFAOYSA-N
XLogP2.77
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370625
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 9332176
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
1-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-phenyltetrazole-5-thione
CID 9318591
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9332029
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17465259

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione (CID 9332253) is 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione is Fc1cccc(-n2nnn(CN3CCN(Cc4ccsc4)CC3)c2=S)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione?
The InChIKey is VSGCHMZRYDWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S2/c18-15-2-1-3-16(10-15)24-17(25)23(19-20-24)13-22-7-5-21(6-8-22)11-14-4-9-26-12-14/h1-4,9-10,12H,5-8,11,13H2.
What are the key properties of 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione?
1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione has a molecular weight of 390.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9332253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).