tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

C20H26FN5O2S2 — CID 71652976

IUPACtert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H26FN5O2S2/c1-20(2,3)28-18(27)24-8-10-25(11-9-24)19(29)30-14-17-13-26(23-22-17)12-15-4-6-16(21)7-5-15/h4-7,13H,8-12,14H2,1-3H3
InChIKeyNQHOGTBAFSEUAZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 71652976) has the molecular formula C20H26FN5O2S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID71652976
Molecular FormulaC20H26FN5O2S2
Molecular Weight451.59 g/mol
Exact Mass451.15
IUPAC Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H26FN5O2S2/c1-20(2,3)28-18(27)24-8-10-25(11-9-24)19(29)30-14-17-13-26(23-22-17)12-15-4-6-16(21)7-5-15/h4-7,13H,8-12,14H2,1-3H3
InChIKeyNQHOGTBAFSEUAZ-UHFFFAOYSA-N
XLogP3.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 71652976) is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is NQHOGTBAFSEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S2/c1-20(2,3)28-18(27)24-8-10-25(11-9-24)19(29)30-14-17-13-26(23-22-17)12-15-4-6-16(21)7-5-15/h4-7,13H,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 71652976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).