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

C19H20FN3OS — CID 1033391

IUPACN-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)21-19(25)23-12-10-22(11-13-23)18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyNLZSRQQHNVZHGY-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.55
Rot. Bonds3

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

N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 1033391) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID1033391
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC NameN-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)21-19(25)23-12-10-22(11-13-23)18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyNLZSRQQHNVZHGY-UHFFFAOYSA-N
XLogP3.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.55
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

Timiperone
CID 3033151
Butropipazone
CID 16889
Piperazin-4-ylacetophenone
CID 97269
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
1-[4-(4-Benzoyl-piperazin-1-yl)-3-fluoro-phenyl]-butan-1-one
CID 613152
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
(4-Acetylphenyl)thiourea
CID 2735266
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 991048

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (CID 1033391) is N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is NLZSRQQHNVZHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)21-19(25)23-12-10-22(11-13-23)18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25).
What are the key properties of N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 357.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1033391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).