(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione

C14H21N3S — CID 703814

IUPAC(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2N[C@](C)(CC(C)C)NC2=S)cc1
InChIInChI=1S/C14H21N3S/c1-10(2)9-14(4)15-13(18)17(16-14)12-7-5-11(3)6-8-12/h5-8,10,16H,9H2,1-4H3,(H,15,18)/t14-/m1/s1
InChIKeySPUODDJXKPLDBH-CQSZACIVSA-N
MW263.41 g/mol
LogP2.96
Rot. Bonds3

About (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione

(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione (PubChem CID 703814) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
PubChem CID703814
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
SMILESCc1ccc(N2N[C@](C)(CC(C)C)NC2=S)cc1
InChIInChI=1S/C14H21N3S/c1-10(2)9-14(4)15-13(18)17(16-14)12-7-5-11(3)6-8-12/h5-8,10,16H,9H2,1-4H3,(H,15,18)/t14-/m1/s1
InChIKeySPUODDJXKPLDBH-CQSZACIVSA-N
XLogP2.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione (CID 703814) is (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione is Cc1ccc(N2N[C@](C)(CC(C)C)NC2=S)cc1.
What is the InChIKey of (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione?
The InChIKey is SPUODDJXKPLDBH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(2)9-14(4)15-13(18)17(16-14)12-7-5-11(3)6-8-12/h5-8,10,16H,9H2,1-4H3,(H,15,18)/t14-/m1/s1.
What are the key properties of (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione?
(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione has a molecular weight of 263.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 703814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).