N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide

C21H26N3OS+ — CID 2712621

IUPACN-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CC[NH+](CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3OS/c1-17(25)19-8-5-9-20(16-19)22-21(26)24-14-12-23(13-15-24)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,22,26)/p+1
InChIKeyHRMUJPAUDKVABR-UHFFFAOYSA-O
MW368.53 g/mol
LogP2.03
Rot. Bonds5

About N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide

N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 2712621) has the molecular formula C21H26N3OS+ and a molecular weight of 368.53 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
PubChem CID2712621
Molecular FormulaC21H26N3OS+
Molecular Weight368.53 g/mol
Exact Mass368.18
IUPAC NameN-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CC[NH+](CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3OS/c1-17(25)19-8-5-9-20(16-19)22-21(26)24-14-12-23(13-15-24)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,22,26)/p+1
InChIKeyHRMUJPAUDKVABR-UHFFFAOYSA-O
XLogP2.03
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide
CID 43414200
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
CID 19678417
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
3-N-(3-acetylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055307
N-(3-acetylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024328

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide (CID 2712621) is N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide is CC(=O)c1cccc(NC(=S)N2CC[NH+](CCc3ccccc3)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is HRMUJPAUDKVABR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS/c1-17(25)19-8-5-9-20(16-19)22-21(26)24-14-12-23(13-15-24)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,22,26)/p+1.
What are the key properties of N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide?
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 368.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2712621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).