N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide

C21H25N3O2S2 — CID 3345657

IUPACN-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O2S2/c1-17-8-9-18(2)20(16-17)22-21(27)23-11-13-24(14-12-23)28(25,26)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14H2,1-2H3,(H,22,27)
InChIKeyNQCJOGVJMNWJJE-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.62
Rot. Bonds4

About N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide (PubChem CID 3345657) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
PubChem CID3345657
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O2S2/c1-17-8-9-18(2)20(16-17)22-21(27)23-11-13-24(14-12-23)28(25,26)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14H2,1-2H3,(H,22,27)
InChIKeyNQCJOGVJMNWJJE-UHFFFAOYSA-N
XLogP3.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.62
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-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
2-(2,4-dimethylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460100
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
1-(2-chloro-4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 55530053
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(2,6-dimethylquinolin-4-yl)-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methanone
CID 73419376
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide (CID 3345657) is N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide?
The InChIKey is NQCJOGVJMNWJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-17-8-9-18(2)20(16-17)22-21(27)23-11-13-24(14-12-23)28(25,26)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14H2,1-2H3,(H,22,27).
What are the key properties of N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide has a molecular weight of 415.58 g/mol, XLogP of 3.62, 4 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-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3345657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).