N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

C18H20ClN3O2S2 — CID 8743430

IUPACN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H20ClN3O2S2/c1-14-2-8-17(9-3-14)26(23,24)22-12-10-21(11-13-22)18(25)20-16-6-4-15(19)5-7-16/h2-9H,10-13H2,1H3,(H,20,25)
InChIKeyCYPAYWUITUUOGE-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.35
Rot. Bonds3

About N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8743430) has the molecular formula C18H20ClN3O2S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8743430
Molecular FormulaC18H20ClN3O2S2
Molecular Weight409.96 g/mol
Exact Mass409.07
IUPAC NameN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H20ClN3O2S2/c1-14-2-8-17(9-3-14)26(23,24)22-12-10-21(11-13-22)18(25)20-16-6-4-15(19)5-7-16/h2-9H,10-13H2,1H3,(H,20,25)
InChIKeyCYPAYWUITUUOGE-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.35
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

4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (CID 8743430) is N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is CYPAYWUITUUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S2/c1-14-2-8-17(9-3-14)26(23,24)22-12-10-21(11-13-22)18(25)20-16-6-4-15(19)5-7-16/h2-9H,10-13H2,1H3,(H,20,25).
What are the key properties of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 409.96 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8743430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).