2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid

C20H22ClN3O2S — CID 177332577

IUPAC2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-14(15-5-3-2-4-6-15)23-9-11-24(12-10-23)20(27)22-16-7-8-17(19(25)26)18(21)13-16/h2-8,13-14H,9-12H2,1H3,(H,22,27)(H,25,26)
InChIKeyNYFILKZRWNTBLL-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.11
Rot. Bonds4

About 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid

2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332577) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332577
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-14(15-5-3-2-4-6-15)23-9-11-24(12-10-23)20(27)22-16-7-8-17(19(25)26)18(21)13-16/h2-8,13-14H,9-12H2,1H3,(H,22,27)(H,25,26)
InChIKeyNYFILKZRWNTBLL-UHFFFAOYSA-N
XLogP4.11
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332608
N-(3-fluoro-4-methylphenyl)-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757467
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332603
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332577) is 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid is CC(c1ccccc1)N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is NYFILKZRWNTBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14(15-5-3-2-4-6-15)23-9-11-24(12-10-23)20(27)22-16-7-8-17(19(25)26)18(21)13-16/h2-8,13-14H,9-12H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid?
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 403.94 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).