2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide

C13H17BrFN3S — CID 63336214

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H17BrFN3S/c14-11-7-10(1-2-12(11)15)8-17-3-5-18(6-4-17)9-13(16)19/h1-2,7H,3-6,8-9H2,(H2,16,19)
InChIKeyYHESTCTXGLIQIR-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.99
Rot. Bonds4

About 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336214) has the molecular formula C13H17BrFN3S and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63336214
Molecular FormulaC13H17BrFN3S
Molecular Weight346.27 g/mol
Exact Mass345.03
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H17BrFN3S/c14-11-7-10(1-2-12(11)15)8-17-3-5-18(6-4-17)9-13(16)19/h1-2,7H,3-6,8-9H2,(H2,16,19)
InChIKeyYHESTCTXGLIQIR-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77039195
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161861
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336816
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3819506
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
CID 74224746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide (CID 63336214) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is YHESTCTXGLIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3S/c14-11-7-10(1-2-12(11)15)8-17-3-5-18(6-4-17)9-13(16)19/h1-2,7H,3-6,8-9H2,(H2,16,19).
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 346.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).