2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate

C7H11N3O2S — CID 5360854

IUPAC2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCNC(=O)O/N=C(\C)SCCC#N
InChIInChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)/b10-6+
InChIKeyIWRFWZPCCDGEFJ-UXBLZVDNSA-N
MW201.25 g/mol
LogP1.32
Rot. Bonds3

About 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate

2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 5360854) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Name2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
PubChem CID5360854
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCNC(=O)O/N=C(\C)SCCC#N
InChIInChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)/b10-6+
InChIKeyIWRFWZPCCDGEFJ-UXBLZVDNSA-N
XLogP1.32
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
octyl N-(methylcarbamoyloxy)ethanimidothioate
CID 71382707
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] N-(methylcarbamoyloxy)ethanimidothioate
CID 57069929
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577
ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
CID 173425907
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate (CID 5360854) is 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate is CNC(=O)O/N=C(\C)SCCC#N.
What is the InChIKey of 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is IWRFWZPCCDGEFJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)/b10-6+.
What are the key properties of 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 201.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 5360854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).