N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C19H22FN3O2S2 — CID 8681199

IUPACN-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C19H22FN3O2S2/c1-14-6-7-15(2)18(12-14)21-19(26)22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)
InChIKeyXUQJJUAADJUYPQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.15
Rot. Bonds3

About N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8681199) has the molecular formula C19H22FN3O2S2 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8681199
Molecular FormulaC19H22FN3O2S2
Molecular Weight407.54 g/mol
Exact Mass407.11
IUPAC NameN-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C19H22FN3O2S2/c1-14-6-7-15(2)18(12-14)21-19(26)22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)
InChIKeyXUQJJUAADJUYPQ-UHFFFAOYSA-N
XLogP3.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.15
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

N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8770222
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
CID 3345657
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
CID 55864248
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
N-(2-bromo-4-methylphenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27217788

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 8681199) is N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is XUQJJUAADJUYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S2/c1-14-6-7-15(2)18(12-14)21-19(26)22-8-10-23(11-9-22)27(24,25)17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,26).
What are the key properties of N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 407.54 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).