ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate

C6H12N2O2S — CID 149151457

IUPACethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(/NC(=O)OCC)SCC
InChIInChI=1S/C6H12N2O2S/c1-3-10-6(9)8-5(7)11-4-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyAHMOSMJCEPXBPD-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.42
Rot. Bonds2

About ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate

ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate (PubChem CID 149151457) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate
PubChem CID149151457
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Nameethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(/NC(=O)OCC)SCC
InChIInChI=1S/C6H12N2O2S/c1-3-10-6(9)8-5(7)11-4-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyAHMOSMJCEPXBPD-UHFFFAOYSA-N
XLogP1.42
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate?
The IUPAC name of ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate (CID 149151457) is ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate.
What is the SMILES notation for ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate?
The canonical SMILES for ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate is [H]/N=C(/NC(=O)OCC)SCC.
What is the InChIKey of ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate?
The InChIKey is AHMOSMJCEPXBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-10-6(9)8-5(7)11-4-2/h3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate?
ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate has a molecular weight of 176.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate is sourced from PubChem (CID 149151457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).