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

C21H24N4O2S — CID 4885886

IUPACN-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-15-8-10-17(11-9-15)23-19(26)14-18-20(27)22-12-13-25(18)21(28)24-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyGGKVIUFFDYCIIY-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.78
Rot. Bonds5

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

N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (PubChem CID 4885886) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
PubChem CID4885886
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-15-8-10-17(11-9-15)23-19(26)14-18-20(27)22-12-13-25(18)21(28)24-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyGGKVIUFFDYCIIY-UHFFFAOYSA-N
XLogP2.78
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.78
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-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (CID 4885886) is N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The InChIKey is GGKVIUFFDYCIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-15-8-10-17(11-9-15)23-19(26)14-18-20(27)22-12-13-25(18)21(28)24-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 4885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).