tert-butyl N-(1-isothiocyanatoethyl)carbamate

C8H14N2O2S — CID 22644508

IUPACtert-butyl N-(1-isothiocyanatoethyl)carbamate
SMILESCC(N=C=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2S/c1-6(9-5-13)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)
InChIKeyMSJVDFCWTDLUAX-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl N-(1-isothiocyanatoethyl)carbamate

tert-butyl N-(1-isothiocyanatoethyl)carbamate (PubChem CID 22644508) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is tert-butyl N-(1-isothiocyanatoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-isothiocyanatoethyl)carbamate
PubChem CID22644508
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Nametert-butyl N-(1-isothiocyanatoethyl)carbamate
SMILESCC(N=C=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2S/c1-6(9-5-13)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)
InChIKeyMSJVDFCWTDLUAX-UHFFFAOYSA-N
XLogP1.96
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.96
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-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate
CID 91562701
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylphosphonous acid
CID 19880117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-isothiocyanatoethyl)carbamate?
The IUPAC name of tert-butyl N-(1-isothiocyanatoethyl)carbamate (CID 22644508) is tert-butyl N-(1-isothiocyanatoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-isothiocyanatoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-isothiocyanatoethyl)carbamate is CC(N=C=S)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-isothiocyanatoethyl)carbamate?
The InChIKey is MSJVDFCWTDLUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-6(9-5-13)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(1-isothiocyanatoethyl)carbamate?
tert-butyl N-(1-isothiocyanatoethyl)carbamate has a molecular weight of 202.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-isothiocyanatoethyl)carbamate is sourced from PubChem (CID 22644508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).