2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione

C12H23N3S — CID 134156902

IUPAC2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(C2CCCCC2)N1
InChIInChI=1S/C12H23N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h10,14H,3-9H2,1-2H3,(H,13,16)
InChIKeyXZSASKRWYWLXAZ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.53
Rot. Bonds3

About 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione

2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione (PubChem CID 134156902) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione
PubChem CID134156902
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(C2CCCCC2)N1
InChIInChI=1S/C12H23N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h10,14H,3-9H2,1-2H3,(H,13,16)
InChIKeyXZSASKRWYWLXAZ-UHFFFAOYSA-N
XLogP2.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3435709
8-Methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 939883
2-Tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 705090
2-(3-Methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704627
2-Methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 723561
5,5-Diethyl-2-(3-methylbutyl)-1,2,4-triazolidine-3-thione
CID 723829
5-Ethyl-2-(3-methylbutyl)-5-propyl-1,2,4-triazolidine-3-thione
CID 3776645
5-Butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione
CID 4009641
n-Cyclohexyl-2,2-dimethylhydrazine-1-carbothioamide
CID 2307646
[(Diethylamino)amino](cyclohexylamino)methane-1-thione
CID 674715
2-Methyl-1,2,4-triazaspiro[4.6]undecane-3-thione
CID 920374
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione (CID 134156902) is 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(C2CCCCC2)N1.
What is the InChIKey of 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione?
The InChIKey is XZSASKRWYWLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h10,14H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione?
2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione has a molecular weight of 241.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 134156902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).