N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

C23H31N4O2S+ — CID 9217416

IUPACN-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-4-29-20-10-8-19(9-11-20)24-23(30)27-14-12-26(13-15-27)16-21(28)25-22-17(2)6-5-7-18(22)3/h5-11H,4,12-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyJCFQSSZRYOQKCT-UHFFFAOYSA-O
MW427.59 g/mol
LogP2.24
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9217416) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9217416
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-4-29-20-10-8-19(9-11-20)24-23(30)27-14-12-26(13-15-27)16-21(28)25-22-17(2)6-5-7-18(22)3/h5-11H,4,12-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyJCFQSSZRYOQKCT-UHFFFAOYSA-O
XLogP2.24
TPSA58.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
CID 8615655
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896631
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 24792304
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9217416) is N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is CCOc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is JCFQSSZRYOQKCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-4-29-20-10-8-19(9-11-20)24-23(30)27-14-12-26(13-15-27)16-21(28)25-22-17(2)6-5-7-18(22)3/h5-11H,4,12-16H2,1-3H3,(H,24,30)(H,25,28)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 427.59 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9217416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).