1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione

C5H12N3S+ — CID 59117908

IUPAC1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione
SMILESCC1N(C)C(=S)N[NH+]1C
InChIInChI=1S/C5H11N3S/c1-4-7(2)5(9)6-8(4)3/h4H,1-3H3,(H,6,9)/p+1
InChIKeyJWUGACAHUXQAPO-UHFFFAOYSA-O
MW146.24 g/mol
LogP-1.42
Rot. Bonds

About 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione

1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione (PubChem CID 59117908) has the molecular formula C5H12N3S+ and a molecular weight of 146.24 g/mol. Its IUPAC name is 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione.

Molecular Properties

Compound Name1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione
PubChem CID59117908
Molecular FormulaC5H12N3S+
Molecular Weight146.24 g/mol
Exact Mass146.07
IUPAC Name1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione
SMILESCC1N(C)C(=S)N[NH+]1C
InChIInChI=1S/C5H11N3S/c1-4-7(2)5(9)6-8(4)3/h4H,1-3H3,(H,6,9)/p+1
InChIKeyJWUGACAHUXQAPO-UHFFFAOYSA-O
XLogP-1.42
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-methyl-4h-1h-1,2,4-triazole-3-thiol
CID 129729149
1-Pyrazolidinecarbothioamide, N-methyl-
CID 5366313
1,4,5-Trimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341687
1-Ethyl-3-(ethylamino)thiourea
CID 20526150
1,4,5-Trimethyl-1,2,4-triazolidine-3-thione
CID 20615651
1-Amino-3-[1-(dimethylamino)ethyl]thiourea
CID 23471364
5-Methyl-1,2,4-triazolidine-3-thione
CID 55288226
1,4,5-Trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
CID 58680012
2-Propyl-1,2,4-triazolidine-3-thione
CID 141008201
Ethane;5-methyl-1,2,4-triazolidine-3-thione
CID 143300039
(5R)-5-methyl-1,2,4-triazolidine-3-thione
CID 163442602
5-Amino-4-ethyl-1,2,4-triazolidine-3-thione
CID 163488006

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione?
The IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione (CID 59117908) is 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione.
What is the SMILES notation for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione?
The canonical SMILES for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione is CC1N(C)C(=S)N[NH+]1C.
What is the InChIKey of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione?
The InChIKey is JWUGACAHUXQAPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11N3S/c1-4-7(2)5(9)6-8(4)3/h4H,1-3H3,(H,6,9)/p+1.
What are the key properties of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione?
1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione has a molecular weight of 146.24 g/mol, XLogP of -1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thione is sourced from PubChem (CID 59117908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).