[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate

C17H17F3N4S2 — CID 72723487

IUPAC[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESFC(F)(F)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H17F3N4S2/c18-17(19,20)14-4-2-13(3-5-14)12-26-16(25)24-10-8-23(9-11-24)15-21-6-1-7-22-15/h1-7H,8-12H2
InChIKeyXBXHIZCZKOHHLB-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.84
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate

[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate (PubChem CID 72723487) has the molecular formula C17H17F3N4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
PubChem CID72723487
Molecular FormulaC17H17F3N4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESFC(F)(F)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H17F3N4S2/c18-17(19,20)14-4-2-13(3-5-14)12-26-16(25)24-10-8-23(9-11-24)15-21-6-1-7-22-15/h1-7H,8-12H2
InChIKeyXBXHIZCZKOHHLB-UHFFFAOYSA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
CID 72723348
2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108531694
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine
CID 10273701
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
CID 101464132
N-[2-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111205545
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 24628231
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295854
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate (CID 72723487) is [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate is FC(F)(F)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The InChIKey is XBXHIZCZKOHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4S2/c18-17(19,20)14-4-2-13(3-5-14)12-26-16(25)24-10-8-23(9-11-24)15-21-6-1-7-22-15/h1-7H,8-12H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
[4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate has a molecular weight of 398.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate is sourced from PubChem (CID 72723487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).