N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

C20H25N3O2S2 — CID 8659830

IUPACN-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-15-5-8-18(9-6-15)27(24,25)23-12-10-22(11-13-23)20(26)21-19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,21,26)
InChIKeyICXWTIQXZBPTQG-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.32
Rot. Bonds3

About N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8659830) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8659830
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC NameN-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-15-5-8-18(9-6-15)27(24,25)23-12-10-22(11-13-23)20(26)21-19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,21,26)
InChIKeyICXWTIQXZBPTQG-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.32
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-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
CID 3345657
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 17299399
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
CID 8743486
N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3686007

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (CID 8659830) is N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ICXWTIQXZBPTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-15-5-8-18(9-6-15)27(24,25)23-12-10-22(11-13-23)20(26)21-19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,21,26).
What are the key properties of N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 403.57 g/mol, XLogP of 3.32, 3 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-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8659830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).