ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate

C10H20N2O3S — CID 173327187

IUPACethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C(CC(C)(C)SC)=NO
InChIInChI=1S/C10H20N2O3S/c1-6-15-9(13)12(4)8(11-14)7-10(2,3)16-5/h14H,6-7H2,1-5H3
InChIKeyINQAHSNLVSMJFC-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.39
Rot. Bonds4

About ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate

ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate (PubChem CID 173327187) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate
PubChem CID173327187
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Nameethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C(CC(C)(C)SC)=NO
InChIInChI=1S/C10H20N2O3S/c1-6-15-9(13)12(4)8(11-14)7-10(2,3)16-5/h14H,6-7H2,1-5H3
InChIKeyINQAHSNLVSMJFC-UHFFFAOYSA-N
XLogP2.39
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-amino-2-hydroxyiminoethyl)-N-methylcarbamate
CID 76929212
ethyl N-methyl-N-[2-[methyl(methylsulfanyl)amino]ethyl]carbamate
CID 90725170
ethyl N-(3,3-dimethylbutyl)-N-methylcarbamate
CID 162784649
ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
CID 87491131
ethyl N-(2,2-difluoroethyl)-N-methylcarbamate
CID 115611635
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
ethyl N,N-diaminocarbamate
CID 54365685
ethyl N-(isocyanatomethyl)-N-methylcarbamate
CID 54373342
ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate
CID 115774785
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl N-methyl-N-(2-oxoethyl)carbamate
CID 126971639
ethyl N-(2-chloroethyl)-N-methylcarbamate
CID 12882312

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate (CID 173327187) is ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate is CCOC(=O)N(C)C(CC(C)(C)SC)=NO.
What is the InChIKey of ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate?
The InChIKey is INQAHSNLVSMJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-6-15-9(13)12(4)8(11-14)7-10(2,3)16-5/h14H,6-7H2,1-5H3.
What are the key properties of ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate?
ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate has a molecular weight of 248.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-hydroxy-C-(2-methyl-2-methylsulfanylpropyl)carbonimidoyl]-N-methylcarbamate is sourced from PubChem (CID 173327187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).