N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

C18H18F3N3O2S2 — CID 2442236

IUPACN-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O2S2/c19-14-6-7-15(17(21)16(14)20)28(25,26)24-10-8-23(9-11-24)18(27)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,27)
InChIKeyHKKARTJTFOQKHN-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.48
Rot. Bonds4

About N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2442236) has the molecular formula C18H18F3N3O2S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2442236
Molecular FormulaC18H18F3N3O2S2
Molecular Weight429.49 g/mol
Exact Mass429.08
IUPAC NameN-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O2S2/c19-14-6-7-15(17(21)16(14)20)28(25,26)24-10-8-23(9-11-24)18(27)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,27)
InChIKeyHKKARTJTFOQKHN-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 55353418
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 55344220
3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 122157219
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2442236) is N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is HKKARTJTFOQKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S2/c19-14-6-7-15(17(21)16(14)20)28(25,26)24-10-8-23(9-11-24)18(27)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,27).
What are the key properties of N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 429.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2442236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).