tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate

C12H15F3N2O2S — CID 134984673

IUPACtert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)19-10(18)17-20-16-9-6-4-8(5-7-9)12(13,14)15/h4-7,16H,1-3H3,(H,17,18)
InChIKeyLWNCCKWMNVKLQY-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate

tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate (PubChem CID 134984673) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate
PubChem CID134984673
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Nametert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,3)19-10(18)17-20-16-9-6-4-8(5-7-9)12(13,14)15/h4-7,16H,1-3H3,(H,17,18)
InChIKeyLWNCCKWMNVKLQY-UHFFFAOYSA-N
XLogP4.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate?
The IUPAC name of tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate (CID 134984673) is tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate?
The canonical SMILES for tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate is CC(C)(C)OC(=O)NSNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate?
The InChIKey is LWNCCKWMNVKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-11(2,3)19-10(18)17-20-16-9-6-4-8(5-7-9)12(13,14)15/h4-7,16H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate?
tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate has a molecular weight of 308.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(trifluoromethyl)anilino]sulfanylcarbamate is sourced from PubChem (CID 134984673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).