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

C18H29N3S — CID 18891858

IUPAC5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCCCC1(CCCC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H29N3S/c1-5-7-11-18(12-8-6-2)19-17(22)21(20-18)16-10-9-14(3)15(4)13-16/h9-10,13,20H,5-8,11-12H2,1-4H3,(H,19,22)
InChIKeyKMFSZYNBZMMPBX-UHFFFAOYSA-N
MW319.52 g/mol
LogP4.58
Rot. Bonds7

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

5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 18891858) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione
PubChem CID18891858
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCCCC1(CCCC)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H29N3S/c1-5-7-11-18(12-8-6-2)19-17(22)21(20-18)16-10-9-14(3)15(4)13-16/h9-10,13,20H,5-8,11-12H2,1-4H3,(H,19,22)
InChIKeyKMFSZYNBZMMPBX-UHFFFAOYSA-N
XLogP4.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 54.58
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 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione (CID 18891858) is 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione is CCCCC1(CCCC)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is KMFSZYNBZMMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-5-7-11-18(12-8-6-2)19-17(22)21(20-18)16-10-9-14(3)15(4)13-16/h9-10,13,20H,5-8,11-12H2,1-4H3,(H,19,22).
What are the key properties of 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione?
5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 319.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 18891858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).