4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide

C14H17F2N3OS2 — CID 2478497

IUPAC4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H17F2N3OS2/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21)
InChIKeyCAGRJGSXZKTCPJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.86
Rot. Bonds3

About 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide

4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2478497) has the molecular formula C14H17F2N3OS2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
PubChem CID2478497
Molecular FormulaC14H17F2N3OS2
Molecular Weight345.44 g/mol
Exact Mass345.08
IUPAC Name4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H17F2N3OS2/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21)
InChIKeyCAGRJGSXZKTCPJ-UHFFFAOYSA-N
XLogP2.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.86
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

1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
1-[3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl]-3-[4-(methylthio)phenyl]urea
CID 3242768
4-methyl-N-[3-(methylsulfanyl)phenyl]piperazine-1-carboxamide
CID 311386
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2112878
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 4875670
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
2-[cyclohexyl(methyl)amino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2464957
N-(1-acetylpiperidin-4-yl)-N-(3-methylbutyl)-N'-[3-(methylthio)phenyl]thiourea
CID 16193392
N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
CID 2462697

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide (CID 2478497) is 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is CAGRJGSXZKTCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS2/c1-10(20)18-6-8-19(9-7-18)14(21)17-11-2-4-12(5-3-11)22-13(15)16/h2-5,13H,6-9H2,1H3,(H,17,21).
What are the key properties of 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 345.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2478497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).