4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide

C17H18ClN3O2S2 — CID 8743565

IUPAC4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O2S2/c18-14-6-8-15(9-7-14)19-17(24)20-10-12-21(13-11-20)25(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,24)
InChIKeyPASYCONLUZMUHP-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.04
Rot. Bonds3

About 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide

4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 8743565) has the molecular formula C17H18ClN3O2S2 and a molecular weight of 395.94 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
PubChem CID8743565
Molecular FormulaC17H18ClN3O2S2
Molecular Weight395.94 g/mol
Exact Mass395.05
IUPAC Name4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O2S2/c18-14-6-8-15(9-7-14)19-17(24)20-10-12-21(13-11-20)25(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,24)
InChIKeyPASYCONLUZMUHP-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.04
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-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
4-(benzenesulfonyl)piperazine-1-carbothioamide
CID 2052028
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8745175

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide (CID 8743565) is 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is PASYCONLUZMUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S2/c18-14-6-8-15(9-7-14)19-17(24)20-10-12-21(13-11-20)25(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,24).
What are the key properties of 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide?
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 395.94 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8743565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).