N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide

C18H19ClF3N4S+ — CID 7222253

IUPACN-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1c[nH+]c(N2CCN(C(=S)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClF3N4S/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27)/p+1
InChIKeyVBNTYDSJLTWWID-UHFFFAOYSA-O
MW415.89 g/mol
LogP3.37
Rot. Bonds3

About N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide

N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide (PubChem CID 7222253) has the molecular formula C18H19ClF3N4S+ and a molecular weight of 415.89 g/mol. Its IUPAC name is N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
PubChem CID7222253
Molecular FormulaC18H19ClF3N4S+
Molecular Weight415.89 g/mol
Exact Mass415.10
IUPAC NameN-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1c[nH+]c(N2CCN(C(=S)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClF3N4S/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27)/p+1
InChIKeyVBNTYDSJLTWWID-UHFFFAOYSA-O
XLogP3.37
TPSA32.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
CID 7222272
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
CID 7037019
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
CID 88999348
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide (CID 7222253) is N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide is FC(F)(F)c1c[nH+]c(N2CCN(C(=S)NCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide?
The InChIKey is VBNTYDSJLTWWID-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClF3N4S/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27)/p+1.
What are the key properties of N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide?
N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide has a molecular weight of 415.89 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 7222253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).