4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid

C20H23N3O3S — CID 177332552

IUPAC4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-2-14-3-4-15(19(25)26)13-18(14)21-20(27)23-11-9-22(10-12-23)16-5-7-17(24)8-6-16/h3-8,13,24H,2,9-12H2,1H3,(H,21,27)(H,25,26)
InChIKeyGYSSKYUYSPTNSD-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.17
Rot. Bonds4

About 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid

4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332552) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332552
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H23N3O3S/c1-2-14-3-4-15(19(25)26)13-18(14)21-20(27)23-11-9-22(10-12-23)16-5-7-17(24)8-6-16/h3-8,13,24H,2,9-12H2,1H3,(H,21,27)(H,25,26)
InChIKeyGYSSKYUYSPTNSD-UHFFFAOYSA-N
XLogP3.17
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
(4-ethyl-5-propylthiophen-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777539
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
CID 54396849

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332552) is 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid is CCc1ccc(C(=O)O)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is GYSSKYUYSPTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-14-3-4-15(19(25)26)13-18(14)21-20(27)23-11-9-22(10-12-23)16-5-7-17(24)8-6-16/h3-8,13,24H,2,9-12H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 385.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).