4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide

C20H25N3O2S2 — CID 2450652

IUPAC4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-17-7-9-19(10-8-17)27(24,25)23-15-13-22(14-16-23)20(26)21-12-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,26)
InChIKeySTSABBCCWFEARJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.42
Rot. Bonds5

About 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide

4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 2450652) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID2450652
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-17-7-9-19(10-8-17)27(24,25)23-15-13-22(14-16-23)20(26)21-12-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,26)
InChIKeySTSABBCCWFEARJ-UHFFFAOYSA-N
XLogP2.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 2450652) is 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is STSABBCCWFEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-17-7-9-19(10-8-17)27(24,25)23-15-13-22(14-16-23)20(26)21-12-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,21,26).
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 403.57 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2450652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).