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

C18H16Cl2FN3O2S — CID 177332601

IUPAC2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3F)CC2)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2S/c19-11-1-4-16(15(21)9-11)23-5-7-24(8-6-23)18(27)22-12-2-3-13(17(25)26)14(20)10-12/h1-4,9-10H,5-8H2,(H,22,27)(H,25,26)
InChIKeyLTKASCXKEOBPSE-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.35
Rot. Bonds3

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

2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332601) has the molecular formula C18H16Cl2FN3O2S and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332601
Molecular FormulaC18H16Cl2FN3O2S
Molecular Weight428.32 g/mol
Exact Mass427.03
IUPAC Name2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3F)CC2)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2S/c19-11-1-4-16(15(21)9-11)23-5-7-24(8-6-23)18(27)22-12-2-3-13(17(25)26)14(20)10-12/h1-4,9-10H,5-8H2,(H,22,27)(H,25,26)
InChIKeyLTKASCXKEOBPSE-UHFFFAOYSA-N
XLogP4.35
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.35
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

2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332608
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332603
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332601) is 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid is O=C(O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is LTKASCXKEOBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2S/c19-11-1-4-16(15(21)9-11)23-5-7-24(8-6-23)18(27)22-12-2-3-13(17(25)26)14(20)10-12/h1-4,9-10H,5-8H2,(H,22,27)(H,25,26).
What are the key properties of 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 428.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).