[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate

C13H14F3N3O2S — CID 163282983

IUPAC[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S
InChIInChI=1S/C13H14F3N3O2S/c1-12(2,3)19-11(20)21-6-8-4-9(13(14,15)16)5-17-10(8)18-7-22/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyVZZOVABAYDMROI-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.86
Rot. Bonds3

About [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate

[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate (PubChem CID 163282983) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate
PubChem CID163282983
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S
InChIInChI=1S/C13H14F3N3O2S/c1-12(2,3)19-11(20)21-6-8-4-9(13(14,15)16)5-17-10(8)18-7-22/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyVZZOVABAYDMROI-UHFFFAOYSA-N
XLogP3.86
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate
CID 155230181
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
pyrazin-2-ylmethyl N-tert-butylcarbamate
CID 174542549
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
(2-dimethoxyphosphoryl-4-fluorophenyl)methyl N-tert-butylcarbamate
CID 174556783
(3-bromo-2-hydroxyphenyl)methyl N-tert-butylcarbamate
CID 175480142
2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-(propan-2-ylsulfamoyl)carbamate
CID 86617786
ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725
2,2-difluoroethyl N-tert-butylcarbamate
CID 174785314
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941

Frequently Asked Questions

What is the IUPAC name of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The IUPAC name of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate (CID 163282983) is [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S.
What is the InChIKey of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
The InChIKey is VZZOVABAYDMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-12(2,3)19-11(20)21-6-8-4-9(13(14,15)16)5-17-10(8)18-7-22/h4-5H,6H2,1-3H3,(H,19,20).
What are the key properties of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate?
[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate has a molecular weight of 333.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 163282983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).