2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione

C18H21N3S — CID 2936390

IUPAC2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H21N3S/c1-4-18(15-8-6-5-7-9-15)19-17(22)21(20-18)16-11-10-13(2)14(3)12-16/h5-12,20H,4H2,1-3H3,(H,19,22)
InChIKeyVNHWKVLJCWGPDC-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.77
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione

2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 2936390) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
PubChem CID2936390
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H21N3S/c1-4-18(15-8-6-5-7-9-15)19-17(22)21(20-18)16-11-10-13(2)14(3)12-16/h5-12,20H,4H2,1-3H3,(H,19,22)
InChIKeyVNHWKVLJCWGPDC-UHFFFAOYSA-N
XLogP3.77
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.77
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 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (CID 2936390) is 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is VNHWKVLJCWGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-4-18(15-8-6-5-7-9-15)19-17(22)21(20-18)16-11-10-13(2)14(3)12-16/h5-12,20H,4H2,1-3H3,(H,19,22).
What are the key properties of 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 311.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2936390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).