2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium

C16H26ClN4S+ — CID 2472216

IUPAC2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCC[NH+](C)C)CC1
InChIInChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)/p+1
InChIKeyLZKYADGKJIINDL-UHFFFAOYSA-O
MW341.93 g/mol
LogP0.79
Rot. Bonds4

About 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium

2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium (PubChem CID 2472216) has the molecular formula C16H26ClN4S+ and a molecular weight of 341.93 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
PubChem CID2472216
Molecular FormulaC16H26ClN4S+
Molecular Weight341.93 g/mol
Exact Mass341.16
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCC[NH+](C)C)CC1
InChIInChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)/p+1
InChIKeyLZKYADGKJIINDL-UHFFFAOYSA-O
XLogP0.79
TPSA22.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium (CID 2472216) is 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium is Cc1ccc(Cl)cc1N1CCN(C(=S)NCC[NH+](C)C)CC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The InChIKey is LZKYADGKJIINDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)/p+1.
What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium has a molecular weight of 341.93 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 2472216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).