1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea

C17H21F3N6S+2 — CID 7222296

IUPAC1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)[nH+]c1
InChIInChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27)/p+2
InChIKeyIUOUWXVONQXGMI-UHFFFAOYSA-P
MW398.46 g/mol
LogP1.58
Rot. Bonds3

About 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea

1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea (PubChem CID 7222296) has the molecular formula C17H21F3N6S+2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea
PubChem CID7222296
Molecular FormulaC17H21F3N6S+2
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea
SMILESCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)[nH+]c1
InChIInChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27)/p+2
InChIKeyIUOUWXVONQXGMI-UHFFFAOYSA-P
XLogP1.58
TPSA58.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
CID 8789860
2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
CID 9105881
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7033043
N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9039747
1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
CID 2574894
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
CID 9187699
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
N-[4-(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9273449
N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9209608
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
CID 7176528

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea?
The IUPAC name of 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea (CID 7222296) is 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea?
The canonical SMILES for 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea is CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)[nH+]c1.
What is the InChIKey of 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea?
The InChIKey is IUOUWXVONQXGMI-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H19F3N6S/c1-21-16(27)24-13-3-5-15(23-11-13)26-8-6-25(7-9-26)14-4-2-12(10-22-14)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,24,27)/p+2.
What are the key properties of 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea?
1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea has a molecular weight of 398.46 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]pyridin-1-ium-3-yl]thiourea is sourced from PubChem (CID 7222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).