ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate

C5H10ClN3O2S — CID 142627425

IUPACethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate
SMILESCCSC(=N[N+](=O)[O-])NCCCl
InChIInChI=1S/C5H10ClN3O2S/c1-2-12-5(7-4-3-6)8-9(10)11/h2-4H2,1H3,(H,7,8)
InChIKeyFXSDLFIGTBFWGR-UHFFFAOYSA-N
MW211.67 g/mol
LogP1.12
Rot. Bonds4

About ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate

ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate (PubChem CID 142627425) has the molecular formula C5H10ClN3O2S and a molecular weight of 211.67 g/mol. Its IUPAC name is ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Nameethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate
PubChem CID142627425
Molecular FormulaC5H10ClN3O2S
Molecular Weight211.67 g/mol
Exact Mass211.02
IUPAC Nameethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate
SMILESCCSC(=N[N+](=O)[O-])NCCCl
InChIInChI=1S/C5H10ClN3O2S/c1-2-12-5(7-4-3-6)8-9(10)11/h2-4H2,1H3,(H,7,8)
InChIKeyFXSDLFIGTBFWGR-UHFFFAOYSA-N
XLogP1.12
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate?
The IUPAC name of ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate (CID 142627425) is ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate.
What is the SMILES notation for ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate?
The canonical SMILES for ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate is CCSC(=N[N+](=O)[O-])NCCCl.
What is the InChIKey of ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate?
The InChIKey is FXSDLFIGTBFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClN3O2S/c1-2-12-5(7-4-3-6)8-9(10)11/h2-4H2,1H3,(H,7,8).
What are the key properties of ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate?
ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate has a molecular weight of 211.67 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloroethyl)-N'-nitrocarbamimidothioate is sourced from PubChem (CID 142627425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).