5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione

C9H20N4S — CID 2806901

IUPAC5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione
SMILESCCN(CC)CCN1CNC(=S)NC1
InChIInChI=1S/C9H20N4S/c1-3-12(4-2)5-6-13-7-10-9(14)11-8-13/h3-8H2,1-2H3,(H2,10,11,14)
InChIKeySFWYITXKQNSUBC-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.02
Rot. Bonds5

About 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione

5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione (PubChem CID 2806901) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione
PubChem CID2806901
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione
SMILESCCN(CC)CCN1CNC(=S)NC1
InChIInChI=1S/C9H20N4S/c1-3-12(4-2)5-6-13-7-10-9(14)11-8-13/h3-8H2,1-2H3,(H2,10,11,14)
InChIKeySFWYITXKQNSUBC-UHFFFAOYSA-N
XLogP0.02
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione (CID 2806901) is 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione is CCN(CC)CCN1CNC(=S)NC1.
What is the InChIKey of 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione?
The InChIKey is SFWYITXKQNSUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-3-12(4-2)5-6-13-7-10-9(14)11-8-13/h3-8H2,1-2H3,(H2,10,11,14).
What are the key properties of 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione?
5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione has a molecular weight of 216.35 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2806901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).