1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione

C11H21N3OS — CID 851647

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(C[C@@H]2CCCO2)C1
InChIInChI=1S/C11H21N3OS/c1-2-5-13-8-12-11(16)14(9-13)7-10-4-3-6-15-10/h10H,2-9H2,1H3,(H,12,16)/t10-/m0/s1
InChIKeyIZBZBDKHJOXDFH-JTQLQIEISA-N
MW243.38 g/mol
LogP0.98
Rot. Bonds4

About 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione

1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione (PubChem CID 851647) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione
PubChem CID851647
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(C[C@@H]2CCCO2)C1
InChIInChI=1S/C11H21N3OS/c1-2-5-13-8-12-11(16)14(9-13)7-10-4-3-6-15-10/h10H,2-9H2,1H3,(H,12,16)/t10-/m0/s1
InChIKeyIZBZBDKHJOXDFH-JTQLQIEISA-N
XLogP0.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-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 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione (CID 851647) is 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione is CCCN1CNC(=S)N(C[C@@H]2CCCO2)C1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione?
The InChIKey is IZBZBDKHJOXDFH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21N3OS/c1-2-5-13-8-12-11(16)14(9-13)7-10-4-3-6-15-10/h10H,2-9H2,1H3,(H,12,16)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione?
1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione has a molecular weight of 243.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 851647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).