2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione

C14H19N3S — CID 87485377

IUPAC2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione
SMILESS=C1NCN(c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C14H19N3S/c18-14-15-11-16(12-7-3-1-4-8-12)17(14)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,15,18)
InChIKeyANXQLJZSLRDROZ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.89
Rot. Bonds2

About 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione

2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 87485377) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione
PubChem CID87485377
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione
SMILESS=C1NCN(c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C14H19N3S/c18-14-15-11-16(12-7-3-1-4-8-12)17(14)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,15,18)
InChIKeyANXQLJZSLRDROZ-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione (CID 87485377) is 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione is S=C1NCN(c2ccccc2)N1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is ANXQLJZSLRDROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c18-14-15-11-16(12-7-3-1-4-8-12)17(14)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,15,18).
What are the key properties of 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione?
2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 87485377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).