tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate

C14H18N2O2S — CID 19773439

IUPACtert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)15-9-8-11-4-6-12(7-5-11)16-10-19/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyBLGGVEGSLQCPNO-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate

tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate (PubChem CID 19773439) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate
PubChem CID19773439
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)15-9-8-11-4-6-12(7-5-11)16-10-19/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyBLGGVEGSLQCPNO-UHFFFAOYSA-N
XLogP3.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isothiocyanatophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate (CID 19773439) is tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N=C=S)cc1.
What is the InChIKey of tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate?
The InChIKey is BLGGVEGSLQCPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)15-9-8-11-4-6-12(7-5-11)16-10-19/h4-7H,8-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate?
tert-butyl N-[2-(4-isothiocyanatophenyl)ethyl]carbamate has a molecular weight of 278.38 g/mol, XLogP of 3.49, 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-isothiocyanatophenyl)ethyl]carbamate is sourced from PubChem (CID 19773439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).