4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

C20H25N3O2S2 — CID 8659773

IUPAC4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C20H25N3O2S2/c1-15-5-4-6-18(14-15)21-20(26)22-9-11-23(12-10-22)27(24,25)19-8-7-16(2)13-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,26)
InChIKeyQYJSEEDJZRKNSU-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.32
Rot. Bonds3

About 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8659773) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID8659773
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C20H25N3O2S2/c1-15-5-4-6-18(14-15)21-20(26)22-9-11-23(12-10-22)27(24,25)19-8-7-16(2)13-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,26)
InChIKeyQYJSEEDJZRKNSU-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'}

Analyze 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076337
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002
N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 27231517
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8743184
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
4-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 55696343

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 8659773) is 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is QYJSEEDJZRKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-15-5-4-6-18(14-15)21-20(26)22-9-11-23(12-10-22)27(24,25)19-8-7-16(2)13-17(19)3/h4-8,13-14H,9-12H2,1-3H3,(H,21,26).
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-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 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8659773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).