(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

C15H23N3O2S — CID 100598336

IUPAC(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N[C@@](C)(c2ccc(OC)cc2OC)NC1=S
InChIInChI=1S/C15H23N3O2S/c1-5-6-9-18-14(21)16-15(2,17-18)12-8-7-11(19-3)10-13(12)20-4/h7-8,10,17H,5-6,9H2,1-4H3,(H,16,21)/t15-/m0/s1
InChIKeyAGIPOHWFQREQJY-HNNXBMFYSA-N
MW309.44 g/mol
LogP2.37
Rot. Bonds6

About (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 100598336) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID100598336
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N[C@@](C)(c2ccc(OC)cc2OC)NC1=S
InChIInChI=1S/C15H23N3O2S/c1-5-6-9-18-14(21)16-15(2,17-18)12-8-7-11(19-3)10-13(12)20-4/h7-8,10,17H,5-6,9H2,1-4H3,(H,16,21)/t15-/m0/s1
InChIKeyAGIPOHWFQREQJY-HNNXBMFYSA-N
XLogP2.37
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 100598336) is (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is CCCCN1N[C@@](C)(c2ccc(OC)cc2OC)NC1=S.
What is the InChIKey of (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is AGIPOHWFQREQJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-5-6-9-18-14(21)16-15(2,17-18)12-8-7-11(19-3)10-13(12)20-4/h7-8,10,17H,5-6,9H2,1-4H3,(H,16,21)/t15-/m0/s1.
What are the key properties of (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
(5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 309.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butyl-5-(2,4-dimethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100598336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).