4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide

C20H24ClN3S — CID 23821709

IUPAC4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15(2)18-8-3-4-9-19(18)22-20(25)24-12-10-23(11-13-24)17-7-5-6-16(21)14-17/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)
InChIKeyLQQSNIJGTFNWIC-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.98
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 23821709) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID23821709
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15(2)18-8-3-4-9-19(18)22-20(25)24-12-10-23(11-13-24)17-7-5-6-16(21)14-17/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)
InChIKeyLQQSNIJGTFNWIC-UHFFFAOYSA-N
XLogP4.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23877991
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
4-methyl-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43384653
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531813
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530293
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 7319831
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 23821709) is 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide is CC(C)c1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is LQQSNIJGTFNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15(2)18-8-3-4-9-19(18)22-20(25)24-12-10-23(11-13-24)17-7-5-6-16(21)14-17/h3-9,14-15H,10-13H2,1-2H3,(H,22,25).
What are the key properties of 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 373.95 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23821709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).