ethynyl N-(methylcarbamoyloxy)butanimidothioate

C8H12N2O2S — CID 173461389

IUPACethynyl N-(methylcarbamoyloxy)butanimidothioate
SMILESC#CSC(CCC)=NOC(=O)NC
InChIInChI=1S/C8H12N2O2S/c1-4-6-7(13-5-2)10-12-8(11)9-3/h2H,4,6H2,1,3H3,(H,9,11)
InChIKeyJBFIRBIRCKCIMD-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.78
Rot. Bonds3

About ethynyl N-(methylcarbamoyloxy)butanimidothioate

ethynyl N-(methylcarbamoyloxy)butanimidothioate (PubChem CID 173461389) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethynyl N-(methylcarbamoyloxy)butanimidothioate.

Molecular Properties

Compound Nameethynyl N-(methylcarbamoyloxy)butanimidothioate
PubChem CID173461389
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nameethynyl N-(methylcarbamoyloxy)butanimidothioate
SMILESC#CSC(CCC)=NOC(=O)NC
InChIInChI=1S/C8H12N2O2S/c1-4-6-7(13-5-2)10-12-8(11)9-3/h2H,4,6H2,1,3H3,(H,9,11)
InChIKeyJBFIRBIRCKCIMD-UHFFFAOYSA-N
XLogP1.78
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
ethenyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461502
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
octyl N-(methylcarbamoyloxy)ethanimidothioate
CID 71382707
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
3-bromo-2-(methylcarbamoyloxyimino)pentanoic acid
CID 57243000
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
(1-ethylsulfonylbutan-2-ylideneamino) N-methylcarbamate
CID 54421868
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
CID 129223532

Frequently Asked Questions

What is the IUPAC name of ethynyl N-(methylcarbamoyloxy)butanimidothioate?
The IUPAC name of ethynyl N-(methylcarbamoyloxy)butanimidothioate (CID 173461389) is ethynyl N-(methylcarbamoyloxy)butanimidothioate.
What is the SMILES notation for ethynyl N-(methylcarbamoyloxy)butanimidothioate?
The canonical SMILES for ethynyl N-(methylcarbamoyloxy)butanimidothioate is C#CSC(CCC)=NOC(=O)NC.
What is the InChIKey of ethynyl N-(methylcarbamoyloxy)butanimidothioate?
The InChIKey is JBFIRBIRCKCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-6-7(13-5-2)10-12-8(11)9-3/h2H,4,6H2,1,3H3,(H,9,11).
What are the key properties of ethynyl N-(methylcarbamoyloxy)butanimidothioate?
ethynyl N-(methylcarbamoyloxy)butanimidothioate has a molecular weight of 200.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N-(methylcarbamoyloxy)butanimidothioate is sourced from PubChem (CID 173461389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).