5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione

C9H17N3OS — CID 17168614

IUPAC5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(CCOC)CNC1=S
InChIInChI=1S/C9H17N3OS/c1-3-4-12-8-11(5-6-13-2)7-10-9(12)14/h3H,1,4-8H2,2H3,(H,10,14)
InChIKeyRMLUHPXNOUCGAC-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.23
Rot. Bonds5

About 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione

5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione (PubChem CID 17168614) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
PubChem CID17168614
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(CCOC)CNC1=S
InChIInChI=1S/C9H17N3OS/c1-3-4-12-8-11(5-6-13-2)7-10-9(12)14/h3H,1,4-8H2,2H3,(H,10,14)
InChIKeyRMLUHPXNOUCGAC-UHFFFAOYSA-N
XLogP0.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione (CID 17168614) is 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione is C=CCN1CN(CCOC)CNC1=S.
What is the InChIKey of 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The InChIKey is RMLUHPXNOUCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-4-12-8-11(5-6-13-2)7-10-9(12)14/h3H,1,4-8H2,2H3,(H,10,14).
What are the key properties of 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione has a molecular weight of 215.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 17168614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).