4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide

C15H22FN3S — CID 88622308

IUPAC4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3S/c16-14-6-4-13(5-7-14)3-1-2-8-18-9-11-19(12-10-18)15(17)20/h4-7H,1-3,8-12H2,(H2,17,20)
InChIKeyDTTUILYNZICYKA-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.01
Rot. Bonds5

About 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide

4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide (PubChem CID 88622308) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide
PubChem CID88622308
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3S/c16-14-6-4-13(5-7-14)3-1-2-8-18-9-11-19(12-10-18)15(17)20/h4-7H,1-3,8-12H2,(H2,17,20)
InChIKeyDTTUILYNZICYKA-UHFFFAOYSA-N
XLogP2.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-fluorophenyl)butyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 70381756
N-ethyl-4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide;hydrochloride
CID 70476620
4-[3-(4-fluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110413646
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
1-[3-(4-fluorophenyl)propyl]piperidin-4-ol
CID 21180751
4-[2-(4-fluorophenyl)ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110290641
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine
CID 162653993
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
11-(4-fluorophenyl)undecanamide
CID 144640590

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide (CID 88622308) is 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide is NC(=S)N1CCN(CCCCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide?
The InChIKey is DTTUILYNZICYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c16-14-6-4-13(5-7-14)3-1-2-8-18-9-11-19(12-10-18)15(17)20/h4-7H,1-3,8-12H2,(H2,17,20).
What are the key properties of 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide?
4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide has a molecular weight of 295.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)butyl]piperazine-1-carbothioamide is sourced from PubChem (CID 88622308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).