N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide

C19H22ClN3S — CID 3310335

IUPACN-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(c1ccccc1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19(24)21-18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24)
InChIKeyZPGPRWRGJGYYAT-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.42
Rot. Bonds3

About N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide

N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide (PubChem CID 3310335) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
PubChem CID3310335
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC NameN-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(c1ccccc1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19(24)21-18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24)
InChIKeyZPGPRWRGJGYYAT-UHFFFAOYSA-N
XLogP4.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide (CID 3310335) is N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide is CC(c1ccccc1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is ZPGPRWRGJGYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19(24)21-18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 359.93 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3310335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).