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

C16H25N3S — CID 706657

IUPAC2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione
SMILESCCCC1(CCC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C16H25N3S/c1-5-9-16(10-6-2)17-15(20)19(18-16)14-8-7-12(3)13(4)11-14/h7-8,11,18H,5-6,9-10H2,1-4H3,(H,17,20)
InChIKeyQXYVHWQVFHZKBK-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.80
Rot. Bonds5

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

2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione (PubChem CID 706657) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione
PubChem CID706657
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione
SMILESCCCC1(CCC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C16H25N3S/c1-5-9-16(10-6-2)17-15(20)19(18-16)14-8-7-12(3)13(4)11-14/h7-8,11,18H,5-6,9-10H2,1-4H3,(H,17,20)
InChIKeyQXYVHWQVFHZKBK-UHFFFAOYSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione (CID 706657) is 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione is CCCC1(CCC)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione?
The InChIKey is QXYVHWQVFHZKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-5-9-16(10-6-2)17-15(20)19(18-16)14-8-7-12(3)13(4)11-14/h7-8,11,18H,5-6,9-10H2,1-4H3,(H,17,20).
What are the key properties of 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione?
2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione has a molecular weight of 291.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 706657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).