5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione

C15H22N4OS — CID 2884487

IUPAC5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NN(c2ccccc2)C(=S)N1CN1CCOCC1
InChIInChI=1S/C15H22N4OS/c1-15(2)16-19(13-6-4-3-5-7-13)14(21)18(15)12-17-8-10-20-11-9-17/h3-7,16H,8-12H2,1-2H3
InChIKeyYOXQXQYERHQGFO-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.62
Rot. Bonds3

About 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione

5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 2884487) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID2884487
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NN(c2ccccc2)C(=S)N1CN1CCOCC1
InChIInChI=1S/C15H22N4OS/c1-15(2)16-19(13-6-4-3-5-7-13)14(21)18(15)12-17-8-10-20-11-9-17/h3-7,16H,8-12H2,1-2H3
InChIKeyYOXQXQYERHQGFO-UHFFFAOYSA-N
XLogP1.62
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione (CID 2884487) is 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione is CC1(C)NN(c2ccccc2)C(=S)N1CN1CCOCC1.
What is the InChIKey of 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is YOXQXQYERHQGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-15(2)16-19(13-6-4-3-5-7-13)14(21)18(15)12-17-8-10-20-11-9-17/h3-7,16H,8-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione?
5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 306.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2884487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).