(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione

C10H21N3S — CID 706873

IUPAC(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
SMILESCC[C@@]1(C)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C10H21N3S/c1-5-10(4)11-9(14)13(12-10)7-6-8(2)3/h8,12H,5-7H2,1-4H3,(H,11,14)/t10-/m0/s1
InChIKeySZLPPHMQUGYSKB-JTQLQIEISA-N
MW215.37 g/mol
LogP1.85
Rot. Bonds4

About (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione

(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione (PubChem CID 706873) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
PubChem CID706873
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
SMILESCC[C@@]1(C)NC(=S)N(CCC(C)C)N1
InChIInChI=1S/C10H21N3S/c1-5-10(4)11-9(14)13(12-10)7-6-8(2)3/h8,12H,5-7H2,1-4H3,(H,11,14)/t10-/m0/s1
InChIKeySZLPPHMQUGYSKB-JTQLQIEISA-N
XLogP1.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione with MolForge

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Related Compounds

8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 939883
(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
CID 703814
(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100598504
3-ethyl-3-methyl-1-(3-methylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901390
2-(3-aminobutyl)-5-ethyl-5-methylpyrazolidin-3-one
CID 105452383
8-ethyl-8-methyl-9-(3-methylbutyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64886661
3-cyclopropyl-6,6-diethyl-3-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64885576
3-ethyl-3-methyl-4-(3-methylbutyl)-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64885925
6-cyclopropyl-3-ethyl-3-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64887009
2-butyl-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 133185787
6-ethyl-6-methyl-1,2,4,5-tetrazinane-3-thione
CID 959213
3-ethyl-3-methyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64970582

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione (CID 706873) is (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione is CC[C@@]1(C)NC(=S)N(CCC(C)C)N1.
What is the InChIKey of (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
The InChIKey is SZLPPHMQUGYSKB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21N3S/c1-5-10(4)11-9(14)13(12-10)7-6-8(2)3/h8,12H,5-7H2,1-4H3,(H,11,14)/t10-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione?
(5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione has a molecular weight of 215.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-methyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 706873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).