2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium

C14H32N6S2+2 — CID 8668457

IUPAC2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)N1CCN(C(=S)NCC[NH+](C)C)CC1
InChIInChI=1S/C14H30N6S2/c1-17(2)7-5-15-13(21)19-9-11-20(12-10-19)14(22)16-6-8-18(3)4/h5-12H2,1-4H3,(H,15,21)(H,16,22)/p+2
InChIKeyZTOYZFACNBKIOA-UHFFFAOYSA-P
MW348.59 g/mol
LogP-3.36
Rot. Bonds6

About 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium

2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium (PubChem CID 8668457) has the molecular formula C14H32N6S2+2 and a molecular weight of 348.59 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
PubChem CID8668457
Molecular FormulaC14H32N6S2+2
Molecular Weight348.59 g/mol
Exact Mass348.21
IUPAC Name2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)N1CCN(C(=S)NCC[NH+](C)C)CC1
InChIInChI=1S/C14H30N6S2/c1-17(2)7-5-15-13(21)19-9-11-20(12-10-19)14(22)16-6-8-18(3)4/h5-12H2,1-4H3,(H,15,21)(H,16,22)/p+2
InChIKeyZTOYZFACNBKIOA-UHFFFAOYSA-P
XLogP-3.36
TPSA39.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.59
LogP ≤ 5-3.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
CID 8618751
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
CID 8789860
3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
CID 2451088
N-propylazepane-1-carbothioamide
CID 19654131
N-butylazetidine-1-carbothioamide
CID 115576699
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium (CID 8668457) is 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)N1CCN(C(=S)NCC[NH+](C)C)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
The InChIKey is ZTOYZFACNBKIOA-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H30N6S2/c1-17(2)7-5-15-13(21)19-9-11-20(12-10-19)14(22)16-6-8-18(3)4/h5-12H2,1-4H3,(H,15,21)(H,16,22)/p+2.
What are the key properties of 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium?
2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium has a molecular weight of 348.59 g/mol, XLogP of -3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 8668457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).