azanium N-(2-ethenoxyethyl)carbamodithioate

C5H12N2OS2 — CID 134871653

IUPACazanium N-(2-ethenoxyethyl)carbamodithioate
SMILESC=COCCNC(=S)[S-].[NH4+]
InChIInChI=1S/C5H9NOS2.H3N/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);1H3
InChIKeyYLROXPOTYMKEIT-UHFFFAOYSA-N
MW180.30 g/mol
LogP0.94
Rot. Bonds4

About azanium N-(2-ethenoxyethyl)carbamodithioate

azanium N-(2-ethenoxyethyl)carbamodithioate (PubChem CID 134871653) has the molecular formula C5H12N2OS2 and a molecular weight of 180.30 g/mol. Its IUPAC name is azanium N-(2-ethenoxyethyl)carbamodithioate.

Molecular Properties

Compound Nameazanium N-(2-ethenoxyethyl)carbamodithioate
PubChem CID134871653
Molecular FormulaC5H12N2OS2
Molecular Weight180.30 g/mol
Exact Mass180.04
IUPAC Nameazanium N-(2-ethenoxyethyl)carbamodithioate
SMILESC=COCCNC(=S)[S-].[NH4+]
InChIInChI=1S/C5H9NOS2.H3N/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);1H3
InChIKeyYLROXPOTYMKEIT-UHFFFAOYSA-N
XLogP0.94
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Zinc, bis((2-(ethenyloxy)ethyl)carbamodithioato-S,S')-, (T-4)-
CID 3066860
Carbamodithioic acid, (2-(ethenyloxy)ethyl)-, methyl ester
CID 3079834
Copper, ((2-(ethenyloxy)ethyl)carbamodithioato-S,S')-
CID 3086791
Carbamodithioic acid, [2-(ethenyloxy)ethyl]-
CID 3066861
N,N'-bis(vinyloxyethyl)thiuram disulfide
CID 10958308
N-(2-vinyloxyethyl)thiourea
CID 14265028
potassium N-(vinyloxyethyl)dithiocarbamate
CID 23667475
Triethylammonium 2-vinyloxyethylcarbamodithioate
CID 129771124
copper bis(N-(2-ethenoxyethyl)carbamodithioate)
CID 14441010
zinc bis(N-(2-ethenoxyethyl)carbamodithioate)
CID 14441011
sodium N-(2-ethenoxyethyl)carbamodithioate
CID 23671442
(Oxydi-2,1-ethanediyl)biscarbamodithioate
CID 86736993

Frequently Asked Questions

What is the IUPAC name of azanium N-(2-ethenoxyethyl)carbamodithioate?
The IUPAC name of azanium N-(2-ethenoxyethyl)carbamodithioate (CID 134871653) is azanium N-(2-ethenoxyethyl)carbamodithioate.
What is the SMILES notation for azanium N-(2-ethenoxyethyl)carbamodithioate?
The canonical SMILES for azanium N-(2-ethenoxyethyl)carbamodithioate is C=COCCNC(=S)[S-].[NH4+].
What is the InChIKey of azanium N-(2-ethenoxyethyl)carbamodithioate?
The InChIKey is YLROXPOTYMKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS2.H3N/c1-2-7-4-3-6-5(8)9;/h2H,1,3-4H2,(H2,6,8,9);1H3.
What are the key properties of azanium N-(2-ethenoxyethyl)carbamodithioate?
azanium N-(2-ethenoxyethyl)carbamodithioate has a molecular weight of 180.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-(2-ethenoxyethyl)carbamodithioate is sourced from PubChem (CID 134871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).