azanium N-(2-methoxyethyl)carbamodithioate

C4H12N2OS2 — CID 161077623

IUPACazanium N-(2-methoxyethyl)carbamodithioate
SMILESCOCCNC(=S)[S-].[NH4+]
InChIInChI=1S/C4H9NOS2.H3N/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);1H3
InChIKeyUFMKVAUYMGLTIA-UHFFFAOYSA-N
MW168.29 g/mol
LogP0.43
Rot. Bonds3

About azanium N-(2-methoxyethyl)carbamodithioate

azanium N-(2-methoxyethyl)carbamodithioate (PubChem CID 161077623) has the molecular formula C4H12N2OS2 and a molecular weight of 168.29 g/mol. Its IUPAC name is azanium N-(2-methoxyethyl)carbamodithioate.

Molecular Properties

Compound Nameazanium N-(2-methoxyethyl)carbamodithioate
PubChem CID161077623
Molecular FormulaC4H12N2OS2
Molecular Weight168.29 g/mol
Exact Mass168.04
IUPAC Nameazanium N-(2-methoxyethyl)carbamodithioate
SMILESCOCCNC(=S)[S-].[NH4+]
InChIInChI=1S/C4H9NOS2.H3N/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);1H3
InChIKeyUFMKVAUYMGLTIA-UHFFFAOYSA-N
XLogP0.43
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(2-Methoxyethyl)thiourea
CID 1810725
2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate
CID 168679312
3-(2-Methoxyethyl)-1-methylthiourea
CID 12761700
Bis(2-methoxyathylthiocarbamoyl)-disulfid
CID 129629798
azanium N-(2-ethenoxyethyl)carbamodithioate
CID 134871653
Methylthiocarbamic acid O-2-(dimethylamino)ethyl ester monohydrochloride
CID 24836295
2-(Methylamino)ethoxymethanedithioic acid
CID 10482262
2-Ethoxyethylcarbamodithioic acid
CID 17977456
2-Methoxyethylcarbamodithioic acid
CID 17977460
Trimethyl-[2-(methylcarbamothioyloxy)ethyl]azanium
CID 18341873
2-Methoxypropylcarbamodithioic acid
CID 18781651
1-Ethyl-3-(2-methoxyethyl)thiourea
CID 19650598

Frequently Asked Questions

What is the IUPAC name of azanium N-(2-methoxyethyl)carbamodithioate?
The IUPAC name of azanium N-(2-methoxyethyl)carbamodithioate (CID 161077623) is azanium N-(2-methoxyethyl)carbamodithioate.
What is the SMILES notation for azanium N-(2-methoxyethyl)carbamodithioate?
The canonical SMILES for azanium N-(2-methoxyethyl)carbamodithioate is COCCNC(=S)[S-].[NH4+].
What is the InChIKey of azanium N-(2-methoxyethyl)carbamodithioate?
The InChIKey is UFMKVAUYMGLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS2.H3N/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);1H3.
What are the key properties of azanium N-(2-methoxyethyl)carbamodithioate?
azanium N-(2-methoxyethyl)carbamodithioate has a molecular weight of 168.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-(2-methoxyethyl)carbamodithioate is sourced from PubChem (CID 161077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).