tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate

C14H17FN2O2S — CID 58102107

IUPACtert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(SC#N)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2S/c1-14(2,3)19-13(18)17-8-12(20-9-16)10-4-6-11(15)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,18)
InChIKeyACABUTBKBYFDKZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate

tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate (PubChem CID 58102107) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate
PubChem CID58102107
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(SC#N)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2S/c1-14(2,3)19-13(18)17-8-12(20-9-16)10-4-6-11(15)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,18)
InChIKeyACABUTBKBYFDKZ-UHFFFAOYSA-N
XLogP3.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate (CID 58102107) is tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate is CC(C)(C)OC(=O)NCC(SC#N)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate?
The InChIKey is ACABUTBKBYFDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-14(2,3)19-13(18)17-8-12(20-9-16)10-4-6-11(15)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)-2-thiocyanatoethyl]carbamate is sourced from PubChem (CID 58102107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).