5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane

C22H29ClN4O2S2 — CID 166135609

IUPAC5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
SMILESCC.CCN(CC)S(=O)(=O)NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H23ClN4O2S2.C2H6/c1-3-24(4-2)29(26,27)23-20(28)25-14-18(15-8-6-5-7-9-15)19(22-25)16-10-12-17(21)13-11-16;1-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,28);1-2H3
InChIKeyAOTYBQPIRDFFGC-UHFFFAOYSA-N
MW481.09 g/mol
LogP4.63
Rot. Bonds6

About 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane

5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane (PubChem CID 166135609) has the molecular formula C22H29ClN4O2S2 and a molecular weight of 481.09 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
PubChem CID166135609
Molecular FormulaC22H29ClN4O2S2
Molecular Weight481.09 g/mol
Exact Mass480.14
IUPAC Name5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
SMILESCC.CCN(CC)S(=O)(=O)NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H23ClN4O2S2.C2H6/c1-3-24(4-2)29(26,27)23-20(28)25-14-18(15-8-6-5-7-9-15)19(22-25)16-10-12-17(21)13-11-16;1-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,28);1-2H3
InChIKeyAOTYBQPIRDFFGC-UHFFFAOYSA-N
XLogP4.63
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.09
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 170164265
N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 166135596
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide
CID 22267371
(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 166634515
N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 176792179
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267361
(NZ)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]benzenesulfonamide
CID 58298409
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
5-(4-chlorophenyl)-N-cyclohexylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 135164628
ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
CID 51354461
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-(1-methylpiperidin-4-yl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267368

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane?
The IUPAC name of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane (CID 166135609) is 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane?
The canonical SMILES for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane is CC.CCN(CC)S(=O)(=O)NC(=S)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane?
The InChIKey is AOTYBQPIRDFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S2.C2H6/c1-3-24(4-2)29(26,27)23-20(28)25-14-18(15-8-6-5-7-9-15)19(22-25)16-10-12-17(21)13-11-16;1-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,28);1-2H3.
What are the key properties of 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane?
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane has a molecular weight of 481.09 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane is sourced from PubChem (CID 166135609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).