tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C13H24N2O4S — CID 148546672

IUPACtert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\SCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-8-20-9(14)15(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h14H,8H2,1-7H3/b14-9-
InChIKeyDCGJIYAGUKUOLV-ZROIWOOFSA-N
MW304.41 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 148546672) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID148546672
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nametert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\SCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-8-20-9(14)15(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h14H,8H2,1-7H3/b14-9-
InChIKeyDCGJIYAGUKUOLV-ZROIWOOFSA-N
XLogP3.85
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
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tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
CID 126812317
ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]ethanimidothioate
CID 541673
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
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tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
CID 152648793
tert-butyl N-ethanimidoyl-N-ethenylcarbamate
CID 147553396
tert-butyl N-ethyl-N-nitrocarbamate
CID 175110339
tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174072379
tert-butyl N-[(E)-3-ethylsulfanyl-2-(methylamino)prop-1-enyl]-N-methylcarbamate
CID 156519965
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 148546672) is tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [H]/N=C(\SCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DCGJIYAGUKUOLV-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-8-20-9(14)15(10(16)18-12(2,3)4)11(17)19-13(5,6)7/h14H,8H2,1-7H3/b14-9-.
What are the key properties of tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 304.41 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 148546672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).