trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate

C7H19IN2O2S — CID 24836779

IUPACtrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate
SMILESCNC(=S)OCC[N+](C)(C)C.O.[I-]
InChIInChI=1S/C7H16N2OS.HI.H2O/c1-8-7(11)10-6-5-9(2,3)4;;/h5-6H2,1-4H3;1H;1H2
InChIKeyKIMBMNRMQINYBP-UHFFFAOYSA-N
MW322.21 g/mol
LogP-3.61
Rot. Bonds3

About trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate

trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate (PubChem CID 24836779) has the molecular formula C7H19IN2O2S and a molecular weight of 322.21 g/mol. Its IUPAC name is trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate.

Molecular Properties

Compound Nametrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate
PubChem CID24836779
Molecular FormulaC7H19IN2O2S
Molecular Weight322.21 g/mol
Exact Mass322.02
IUPAC Nametrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate
SMILESCNC(=S)OCC[N+](C)(C)C.O.[I-]
InChIInChI=1S/C7H16N2OS.HI.H2O/c1-8-7(11)10-6-5-9(2,3)4;;/h5-6H2,1-4H3;1H;1H2
InChIKeyKIMBMNRMQINYBP-UHFFFAOYSA-N
XLogP-3.61
TPSA52.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate?
The IUPAC name of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate (CID 24836779) is trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate.
What is the SMILES notation for trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate?
The canonical SMILES for trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate is CNC(=S)OCC[N+](C)(C)C.O.[I-].
What is the InChIKey of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate?
The InChIKey is KIMBMNRMQINYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS.HI.H2O/c1-8-7(11)10-6-5-9(2,3)4;;/h5-6H2,1-4H3;1H;1H2.
What are the key properties of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate?
trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate has a molecular weight of 322.21 g/mol, XLogP of -3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium;iodide;hydrate is sourced from PubChem (CID 24836779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).