N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide

C19H21N3OS — CID 19654358

IUPACN-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3OS/c1-15(23)16-6-5-7-17(14-16)20-19(24)22-12-10-21(11-13-22)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,20,24)
InChIKeyCKEHKCHOQFWGLM-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.41
Rot. Bonds3

About N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide

N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 19654358) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
PubChem CID19654358
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3OS/c1-15(23)16-6-5-7-17(14-16)20-19(24)22-12-10-21(11-13-22)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,20,24)
InChIKeyCKEHKCHOQFWGLM-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450
N-(3-acetylphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138446
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515042
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
2-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 55647883
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide (CID 19654358) is N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide is CC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is CKEHKCHOQFWGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-15(23)16-6-5-7-17(14-16)20-19(24)22-12-10-21(11-13-22)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,20,24).
What are the key properties of N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide?
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 339.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 19654358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).