tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate

C14H18N2O2S — CID 10850230

IUPACtert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)16-9-12-6-4-11(5-7-12)8-15-10-19/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyWYRHEVHZURQOQV-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate (PubChem CID 10850230) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
PubChem CID10850230
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN=C=S)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)16-9-12-6-4-11(5-7-12)8-15-10-19/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyWYRHEVHZURQOQV-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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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Related Compounds

tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
CID 150442768
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-[(benzylideneamino)methyl]phenyl]methyl]carbamate
CID 101473638
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate (CID 10850230) is tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CN=C=S)cc1.
What is the InChIKey of tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate?
The InChIKey is WYRHEVHZURQOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)18-13(17)16-9-12-6-4-11(5-7-12)8-15-10-19/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate has a molecular weight of 278.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 10850230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).