tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate

C13H16N2O2S — CID 54417543

IUPACtert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N=C=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)14-8-10-6-4-5-7-11(10)15-9-18/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyVYMLQVUWPKSHMY-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.45
Rot. Bonds3

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

tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate (PubChem CID 54417543) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
PubChem CID54417543
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nametert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N=C=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)14-8-10-6-4-5-7-11(10)15-9-18/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyVYMLQVUWPKSHMY-UHFFFAOYSA-N
XLogP3.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.45
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'}

Analyze tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
CID 10850230
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[[2-(prop-2-enylamino)phenyl]methyl]carbamate
CID 101342839

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate (CID 54417543) is tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1N=C=S.
What is the InChIKey of tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate?
The InChIKey is VYMLQVUWPKSHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)14-8-10-6-4-5-7-11(10)15-9-18/h4-7H,8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate?
tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate has a molecular weight of 264.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate is sourced from PubChem (CID 54417543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).