N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

C19H21N3O2S — CID 17374223

IUPACN-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(23)15-6-8-16(9-7-15)20-19(25)22-12-10-21(11-13-22)17-4-2-3-5-18(17)24/h2-9,24H,10-13H2,1H3,(H,20,25)
InChIKeyFOMLSGASHRLVAM-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.11
Rot. Bonds3

About N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 17374223) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID17374223
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(23)15-6-8-16(9-7-15)20-19(25)22-12-10-21(11-13-22)17-4-2-3-5-18(17)24/h2-9,24H,10-13H2,1H3,(H,20,25)
InChIKeyFOMLSGASHRLVAM-UHFFFAOYSA-N
XLogP3.11
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 6926237
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(4-acetylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112277
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (CID 17374223) is N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is FOMLSGASHRLVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14(23)15-6-8-16(9-7-15)20-19(25)22-12-10-21(11-13-22)17-4-2-3-5-18(17)24/h2-9,24H,10-13H2,1H3,(H,20,25).
What are the key properties of N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 355.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).