N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide

C20H22ClN3OS — CID 19629994

IUPACN-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C20H22ClN3OS/c1-14-3-6-17(21)13-19(14)23-9-11-24(12-10-23)20(26)22-18-7-4-16(5-8-18)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyTYXDUGZNQQECAE-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.37
Rot. Bonds3

About N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide

N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 19629994) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
PubChem CID19629994
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC NameN-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C20H22ClN3OS/c1-14-3-6-17(21)13-19(14)23-9-11-24(12-10-23)20(26)22-18-7-4-16(5-8-18)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyTYXDUGZNQQECAE-UHFFFAOYSA-N
XLogP4.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.37
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

methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide (CID 19629994) is N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is TYXDUGZNQQECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-14-3-6-17(21)13-19(14)23-9-11-24(12-10-23)20(26)22-18-7-4-16(5-8-18)15(2)25/h3-8,13H,9-12H2,1-2H3,(H,22,26).
What are the key properties of N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 387.94 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).