2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C19H20ClFN4OS — CID 9217847

IUPAC2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4OS/c20-14-1-5-17(6-2-14)23-19(27)25-11-9-24(10-12-25)13-18(26)22-16-7-3-15(21)4-8-16/h1-8H,9-13H2,(H,22,26)(H,23,27)
InChIKeyMFOWGWBJYHFSIE-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.43
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9217847) has the molecular formula C19H20ClFN4OS and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9217847
Molecular FormulaC19H20ClFN4OS
Molecular Weight406.91 g/mol
Exact Mass406.10
IUPAC Name2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4OS/c20-14-1-5-17(6-2-14)23-19(27)25-11-9-24(10-12-25)13-18(26)22-16-7-3-15(21)4-8-16/h1-8H,9-13H2,(H,22,26)(H,23,27)
InChIKeyMFOWGWBJYHFSIE-UHFFFAOYSA-N
XLogP3.43
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.43
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-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217963
N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3783930
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
CID 9240326
N-(4-fluorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1091485
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
5-chloro-2-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]benzamide
CID 24598922
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 9217847) is 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is MFOWGWBJYHFSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4OS/c20-14-1-5-17(6-2-14)23-19(27)25-11-9-24(10-12-25)13-18(26)22-16-7-3-15(21)4-8-16/h1-8H,9-13H2,(H,22,26)(H,23,27).
What are the key properties of 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 406.91 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9217847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).