3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C13H15FN4S2 — CID 25468385

IUPAC3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1N1CCN(Cn2ncsc2=S)CC1
InChIInChI=1S/C13H15FN4S2/c14-11-3-1-2-4-12(11)17-7-5-16(6-8-17)10-18-13(19)20-9-15-18/h1-4,9H,5-8,10H2
InChIKeyYBSLUMKVMKVHMY-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.59
Rot. Bonds3

About 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 25468385) has the molecular formula C13H15FN4S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID25468385
Molecular FormulaC13H15FN4S2
Molecular Weight310.42 g/mol
Exact Mass310.07
IUPAC Name3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1N1CCN(Cn2ncsc2=S)CC1
InChIInChI=1S/C13H15FN4S2/c14-11-3-1-2-4-12(11)17-7-5-16(6-8-17)10-18-13(19)20-9-15-18/h1-4,9H,5-8,10H2
InChIKeyYBSLUMKVMKVHMY-UHFFFAOYSA-N
XLogP2.59
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 17487243
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 154828993
(2R)-1-chloro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476125
(2S)-1-chloro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476124
4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 65267339
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,3-thiazole;dihydrochloride
CID 3078068
1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 26491115
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 93355134
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
5-chloro-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thiadiazole
CID 60671383

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 25468385) is 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is Fc1ccccc1N1CCN(Cn2ncsc2=S)CC1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is YBSLUMKVMKVHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S2/c14-11-3-1-2-4-12(11)17-7-5-16(6-8-17)10-18-13(19)20-9-15-18/h1-4,9H,5-8,10H2.
What are the key properties of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 310.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 25468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).