N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide

C20H23N3O2S2 — CID 7944146

IUPACN-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O2S2/c24-27(25,16-11-18-7-3-1-4-8-18)23-14-12-22(13-15-23)20(26)21-17-19-9-5-2-6-10-19/h1-11,16H,12-15,17H2,(H,21,26)/b16-11+
InChIKeyNQXHQQBGXDNDQD-LFIBNONCSA-N
MW401.56 g/mol
LogP2.68
Rot. Bonds5

About N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide

N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 7944146) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID7944146
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O2S2/c24-27(25,16-11-18-7-3-1-4-8-18)23-14-12-22(13-15-23)20(26)21-17-19-9-5-2-6-10-19/h1-11,16H,12-15,17H2,(H,21,26)/b16-11+
InChIKeyNQXHQQBGXDNDQD-LFIBNONCSA-N
XLogP2.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.68
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
N-[2-(benzylamino)-2-oxoethyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 39821898
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
CID 3345657
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide (CID 7944146) is N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide is O=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is NQXHQQBGXDNDQD-LFIBNONCSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c24-27(25,16-11-18-7-3-1-4-8-18)23-14-12-22(13-15-23)20(26)21-17-19-9-5-2-6-10-19/h1-11,16H,12-15,17H2,(H,21,26)/b16-11+.
What are the key properties of N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 401.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 7944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).