4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide

C22H29ClN4O2S2 — CID 3907981

IUPAC4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H29ClN4O2S2/c1-4-27(5-2)31(28,29)20-10-9-17(3)21(16-20)24-22(30)26-13-11-25(12-14-26)19-8-6-7-18(23)15-19/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,24,30)
InChIKeyIXLCUHWCSMUYPF-UHFFFAOYSA-N
MW481.09 g/mol
LogP4.20
Rot. Bonds6

About 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide (PubChem CID 3907981) has the molecular formula C22H29ClN4O2S2 and a molecular weight of 481.09 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide
PubChem CID3907981
Molecular FormulaC22H29ClN4O2S2
Molecular Weight481.09 g/mol
Exact Mass480.14
IUPAC Name4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H29ClN4O2S2/c1-4-27(5-2)31(28,29)20-10-9-17(3)21(16-20)24-22(30)26-13-11-25(12-14-26)19-8-6-7-18(23)15-19/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,24,30)
InChIKeyIXLCUHWCSMUYPF-UHFFFAOYSA-N
XLogP4.20
TPSA55.89 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 ≤ 54.20
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

4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 5091817
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N,N,4-trimethylbenzenesulfonamide
CID 9146351
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
CID 8628352
5-(diethylsulfamoyl)-2-methyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811834
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
N-(5-chloro-2-methylphenyl)-2-[5-(diethylsulfamoyl)-2-methylanilino]acetamide
CID 17396256
2-(4-acetylpiperazin-1-yl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 8904414
2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide (CID 3907981) is 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide?
The InChIKey is IXLCUHWCSMUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S2/c1-4-27(5-2)31(28,29)20-10-9-17(3)21(16-20)24-22(30)26-13-11-25(12-14-26)19-8-6-7-18(23)15-19/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,24,30).
What are the key properties of 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide has a molecular weight of 481.09 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 3907981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).