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

C18H21N3S — CID 2921541

IUPAC2-(2,3-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(NC(=S)N(N1)C2=CC=CC(=C2C)C)C3=CC=CC=C3
InChIInChI=1S/C18H21N3S/c1-4-18(15-10-6-5-7-11-15)19-17(22)21(20-18)16-12-8-9-13(2)14(16)3/h5-12,20H,4H2,1-3H3,(H,19,22)
InChIKeyGEEWVEUUFRCQEK-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.30
Rot. Bonds3

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

2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 2921541) has the molecular formula C18H21N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
PubChem CID2921541
Molecular FormulaC18H21N3S
Molecular Weight311.40 g/mol
Exact Mass311.15
IUPAC Name2-(2,3-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(NC(=S)N(N1)C2=CC=CC(=C2C)C)C3=CC=CC=C3
InChIInChI=1S/C18H21N3S/c1-4-18(15-10-6-5-7-11-15)19-17(22)21(20-18)16-12-8-9-13(2)14(16)3/h5-12,20H,4H2,1-3H3,(H,19,22)
InChIKeyGEEWVEUUFRCQEK-UHFFFAOYSA-N
XLogP4.30
TPSA59.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity407

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.30
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

4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
4-(1-Naphthyl)-3-thiosemicarbazide
CID 2760175
8-(2-Methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703114
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006078
Mls002920709
CID 5209753
1-(2,3-Dimethylphenyl)-3-(4-fluorobenzyl)thiourea
CID 799729
1-(2,3-Dimethylphenyl)-3-(2-phenylethyl)thiourea
CID 800320
1-(3-Methylphenyl)-3-naphthalen-1-ylthiourea
CID 2412448
5-Hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3104627

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (CID 2921541) is 2-(2,3-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is CCC1(NC(=S)N(N1)C2=CC=CC(=C2C)C)C3=CC=CC=C3.
What is the InChIKey of 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is GEEWVEUUFRCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-4-18(15-10-6-5-7-11-15)19-17(22)21(20-18)16-12-8-9-13(2)14(16)3/h5-12,20H,4H2,1-3H3,(H,19,22).
What are the key properties of 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 311.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2921541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).