tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate

C17H24N2O3S — CID 86590645

IUPACtert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCOc1ccc(N=C=S)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3S/c1-13(2)19(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)18-12-23/h6-9,13H,10-11H2,1-5H3
InChIKeyLGKMQBJXRFARMV-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate (PubChem CID 86590645) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
PubChem CID86590645
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCOc1ccc(N=C=S)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3S/c1-13(2)19(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)18-12-23/h6-9,13H,10-11H2,1-5H3
InChIKeyLGKMQBJXRFARMV-UHFFFAOYSA-N
XLogP4.45
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate (CID 86590645) is tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCOc1ccc(N=C=S)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate?
The InChIKey is LGKMQBJXRFARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(2)19(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)18-12-23/h6-9,13H,10-11H2,1-5H3.
What are the key properties of tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate has a molecular weight of 336.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 86590645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).