4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate

C8H19N4S- — CID 59076319

IUPAC4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
SMILESCC1N(C)NC([S-])N1CCN(C)C
InChIInChI=1S/C8H20N4S/c1-7-11(4)9-8(13)12(7)6-5-10(2)3/h7-9,13H,5-6H2,1-4H3/p-1
InChIKeyJIBBMWDZWQDWLV-UHFFFAOYSA-M
MW203.33 g/mol
LogP-0.52
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate

4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate (PubChem CID 59076319) has the molecular formula C8H19N4S- and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
PubChem CID59076319
Molecular FormulaC8H19N4S-
Molecular Weight203.33 g/mol
Exact Mass203.13
IUPAC Name4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
SMILESCC1N(C)NC([S-])N1CCN(C)C
InChIInChI=1S/C8H20N4S/c1-7-11(4)9-8(13)12(7)6-5-10(2)3/h7-9,13H,5-6H2,1-4H3/p-1
InChIKeyJIBBMWDZWQDWLV-UHFFFAOYSA-M
XLogP-0.52
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate (CID 59076319) is 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate is CC1N(C)NC([S-])N1CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The InChIKey is JIBBMWDZWQDWLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N4S/c1-7-11(4)9-8(13)12(7)6-5-10(2)3/h7-9,13H,5-6H2,1-4H3/p-1.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate has a molecular weight of 203.33 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiolate is sourced from PubChem (CID 59076319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).