dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium

C15H24F3N5S+2 — CID 8789860

IUPACdimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C15H22F3N5S/c1-21(2)6-5-19-14(24)23-9-7-22(8-10-23)13-4-3-12(11-20-13)15(16,17)18/h3-4,11H,5-10H2,1-2H3,(H,19,24)/p+2
InChIKeyVXTDPNZATLFIJM-UHFFFAOYSA-P
MW363.45 g/mol
LogP-0.34
Rot. Bonds4

About dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium

dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium (PubChem CID 8789860) has the molecular formula C15H24F3N5S+2 and a molecular weight of 363.45 g/mol. Its IUPAC name is dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
PubChem CID8789860
Molecular FormulaC15H24F3N5S+2
Molecular Weight363.45 g/mol
Exact Mass363.17
IUPAC Namedimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C15H22F3N5S/c1-21(2)6-5-19-14(24)23-9-7-22(8-10-23)13-4-3-12(11-20-13)15(16,17)18/h3-4,11H,5-10H2,1-2H3,(H,19,24)/p+2
InChIKeyVXTDPNZATLFIJM-UHFFFAOYSA-P
XLogP-0.34
TPSA37.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
CID 8618751
2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 8668457
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea
CID 7222296
2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
CID 9105881
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
CID 9187699
N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
CID 7176528
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7033043
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]benzamide
CID 9089580
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium (CID 8789860) is dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium is C[NH+](C)CCNC(=S)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium?
The InChIKey is VXTDPNZATLFIJM-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H22F3N5S/c1-21(2)6-5-19-14(24)23-9-7-22(8-10-23)13-4-3-12(11-20-13)15(16,17)18/h3-4,11H,5-10H2,1-2H3,(H,19,24)/p+2.
What are the key properties of dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium?
dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium has a molecular weight of 363.45 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium is sourced from PubChem (CID 8789860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).