N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide

C19H19FN4O2S — CID 2956846

IUPACN-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2S/c20-13-6-8-15(9-7-13)22-17(25)12-16-18(26)21-10-11-24(16)19(27)23-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyPWRYDYSYKKJQRO-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.35
Rot. Bonds4

About N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide

N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (PubChem CID 2956846) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
PubChem CID2956846
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2S/c20-13-6-8-15(9-7-13)22-17(25)12-16-18(26)21-10-11-24(16)19(27)23-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyPWRYDYSYKKJQRO-UHFFFAOYSA-N
XLogP2.35
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (CID 2956846) is N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The InChIKey is PWRYDYSYKKJQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-13-6-8-15(9-7-13)22-17(25)12-16-18(26)21-10-11-24(16)19(27)23-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,26)(H,22,25)(H,23,27).
What are the key properties of N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 2956846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).