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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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).