N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C22H28ClN3O2S2 — CID 3686007

IUPACN-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C22H28ClN3O2S2/c1-3-4-5-18-6-11-21(17(2)16-18)24-22(29)25-12-14-26(15-13-25)30(27,28)20-9-7-19(23)8-10-20/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29)
InChIKeyKGSOHHDETULSDI-UHFFFAOYSA-N
MW466.07 g/mol
LogP4.69
Rot. Bonds6

About N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 3686007) has the molecular formula C22H28ClN3O2S2 and a molecular weight of 466.07 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID3686007
Molecular FormulaC22H28ClN3O2S2
Molecular Weight466.07 g/mol
Exact Mass465.13
IUPAC NameN-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C22H28ClN3O2S2/c1-3-4-5-18-6-11-21(17(2)16-18)24-22(29)25-12-14-26(15-13-25)30(27,28)20-9-7-19(23)8-10-20/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29)
InChIKeyKGSOHHDETULSDI-UHFFFAOYSA-N
XLogP4.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.07
LogP ≤ 54.69
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-butyl-2-methylphenyl)morpholine-4-carbothioamide
CID 3869336
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265838
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 3686007) is N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1.
What is the InChIKey of N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is KGSOHHDETULSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S2/c1-3-4-5-18-6-11-21(17(2)16-18)24-22(29)25-12-14-26(15-13-25)30(27,28)20-9-7-19(23)8-10-20/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29).
What are the key properties of N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 466.07 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 3686007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).