4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione

C11H18N4OS2 — CID 54977021

IUPAC4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESO=S1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C11H18N4OS2/c16-18-7-5-14(6-8-18)10-12-13-11(17)15(10)9-3-1-2-4-9/h9H,1-8H2,(H,13,17)
InChIKeyTUOVWRMEYXNNBX-UHFFFAOYSA-N
MW286.43 g/mol
LogP1.62
Rot. Bonds2

About 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 54977021) has the molecular formula C11H18N4OS2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID54977021
Molecular FormulaC11H18N4OS2
Molecular Weight286.43 g/mol
Exact Mass286.09
IUPAC Name4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESO=S1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C11H18N4OS2/c16-18-7-5-14(6-8-18)10-12-13-11(17)15(10)9-3-1-2-4-9/h9H,1-8H2,(H,13,17)
InChIKeyTUOVWRMEYXNNBX-UHFFFAOYSA-N
XLogP1.62
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione (CID 54977021) is 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione is O=S1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TUOVWRMEYXNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS2/c16-18-7-5-14(6-8-18)10-12-13-11(17)15(10)9-3-1-2-4-9/h9H,1-8H2,(H,13,17).
What are the key properties of 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 286.43 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54977021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).