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

C21H24N4O2S — CID 2957746

IUPACN-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N4O2S/c1-14-8-9-17(15(2)12-14)24-19(26)13-18-20(27)22-10-11-25(18)21(28)23-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)
InChIKeySHUKGFKSOARXNZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.83
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (PubChem CID 2957746) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
PubChem CID2957746
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N4O2S/c1-14-8-9-17(15(2)12-14)24-19(26)13-18-20(27)22-10-11-25(18)21(28)23-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)
InChIKeySHUKGFKSOARXNZ-UHFFFAOYSA-N
XLogP2.83
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.83
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-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (CID 2957746) is N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The InChIKey is SHUKGFKSOARXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-8-9-17(15(2)12-14)24-19(26)13-18-20(27)22-10-11-25(18)21(28)23-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 2957746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).