trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium

C7H17N2OS+ — CID 18341873

IUPACtrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium
SMILESCNC(=S)OCC[N+](C)(C)C
InChIInChI=1S/C7H16N2OS/c1-8-7(11)10-6-5-9(2,3)4/h5-6H2,1-4H3/p+1
InChIKeyDVTGVHILFQPSCP-UHFFFAOYSA-O
MW177.29 g/mol
LogP0.21
Rot. Bonds3

About trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium

trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium (PubChem CID 18341873) has the molecular formula C7H17N2OS+ and a molecular weight of 177.29 g/mol. Its IUPAC name is trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium
PubChem CID18341873
Molecular FormulaC7H17N2OS+
Molecular Weight177.29 g/mol
Exact Mass177.11
IUPAC Nametrimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium
SMILESCNC(=S)OCC[N+](C)(C)C
InChIInChI=1S/C7H16N2OS/c1-8-7(11)10-6-5-9(2,3)4/h5-6H2,1-4H3/p+1
InChIKeyDVTGVHILFQPSCP-UHFFFAOYSA-O
XLogP0.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylthiocarbamic acid O-2-(dimethylamino)ethyl ester monohydrochloride
CID 24836295
Choline, iodide, methylthiocarbamate, hydrate
CID 24836779
O-[2-(Dimethylamino)ethyl] butylcarbamothioate
CID 53852987
O-[2-(dimethylamino)ethyl] carbamothioate
CID 54057640
O-methyl N-(2-methoxyethyl)carbamothioate
CID 59253649
N-(2-methoxyethyl)carbamodithioate;triethylazanium
CID 87956830
carbamothioic S-acid;O-[2-(dimethylamino)ethyl] N-methylcarbamothioate
CID 88806322
O-[2-(diethylamino)ethyl] N-methylcarbamothioate
CID 139325465
O-[2-(ethylamino)ethyl] carbamothioate
CID 154182859
Ethane;1,3-oxazolidine-2-thione
CID 159725161
azanium N-(2-methoxyethyl)carbamodithioate
CID 161077623
2-Carbamothioyloxyethylcarbamodithioic acid
CID 172800881

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium (CID 18341873) is trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium is CNC(=S)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium?
The InChIKey is DVTGVHILFQPSCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2OS/c1-8-7(11)10-6-5-9(2,3)4/h5-6H2,1-4H3/p+1.
What are the key properties of trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium?
trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium has a molecular weight of 177.29 g/mol, XLogP of 0.21, 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 is sourced from PubChem (CID 18341873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).