N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C17H17F2N3O2S2 — CID 8745175

IUPACN-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17F2N3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25)
InChIKeyIRAKCIQPCCTOFG-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.67
Rot. Bonds3

About N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8745175) has the molecular formula C17H17F2N3O2S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8745175
Molecular FormulaC17H17F2N3O2S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC NameN-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17F2N3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25)
InChIKeyIRAKCIQPCCTOFG-UHFFFAOYSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.67
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-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
(2S)-N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512483
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 24536783
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
4-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-fluorophenyl)benzamide
CID 109060427
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
N-(2-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559756

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 8745175) is N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1.
What is the InChIKey of N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is IRAKCIQPCCTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25).
What are the key properties of N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 397.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8745175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).