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

C8H20N4S — CID 58738708

IUPAC4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC1N(C)NC([S-])[NH+]1CCN(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
InChIKeyJIBBMWDZWQDWLV-UHFFFAOYSA-N
MW204.34 g/mol
LogP-1.94
Rot. Bonds3

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

4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (PubChem CID 58738708) has the molecular formula C8H20N4S and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
PubChem CID58738708
Molecular FormulaC8H20N4S
Molecular Weight204.34 g/mol
Exact Mass204.14
IUPAC Name4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC1N(C)NC([S-])[NH+]1CCN(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
InChIKeyJIBBMWDZWQDWLV-UHFFFAOYSA-N
XLogP-1.94
TPSA22.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-triazolidin-4-ium-3-thiolate?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (CID 58738708) is 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is CC1N(C)NC([S-])[NH+]1CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The InChIKey is JIBBMWDZWQDWLV-UHFFFAOYSA-N. 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.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate has a molecular weight of 204.34 g/mol, XLogP of -1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is sourced from PubChem (CID 58738708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).