N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

C22H29N4OS+ — CID 9215195

IUPACN-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-16-7-9-19(10-8-16)23-22(28)26-13-11-25(12-14-26)15-21(27)24-20-6-4-5-17(2)18(20)3/h4-10H,11-15H2,1-3H3,(H,23,28)(H,24,27)/p+1
InChIKeyGWIWVVWXTJBFJH-UHFFFAOYSA-O
MW397.57 g/mol
LogP2.15
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9215195) has the molecular formula C22H29N4OS+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9215195
Molecular FormulaC22H29N4OS+
Molecular Weight397.57 g/mol
Exact Mass397.21
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-16-7-9-19(10-8-16)23-22(28)26-13-11-25(12-14-26)15-21(27)24-20-6-4-5-17(2)18(20)3/h4-10H,11-15H2,1-3H3,(H,23,28)(H,24,27)/p+1
InChIKeyGWIWVVWXTJBFJH-UHFFFAOYSA-O
XLogP2.15
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
CID 9215160
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166
N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9217416
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9111340
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[(2,3-dimethylphenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 7943944
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9215195) is N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is Cc1ccc(NC(=S)N2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is GWIWVVWXTJBFJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4OS/c1-16-7-9-19(10-8-16)23-22(28)26-13-11-25(12-14-26)15-21(27)24-20-6-4-5-17(2)18(20)3/h4-10H,11-15H2,1-3H3,(H,23,28)(H,24,27)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9215195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).