5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione

C8H18N4S — CID 741677

IUPAC5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
SMILESCN(C)CCCN1CNC(=S)NC1
InChIInChI=1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13)
InChIKeyZTXHKEFNJGYORS-UHFFFAOYSA-N
MW202.33 g/mol
LogP-0.37
Rot. Bonds4

About 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione

5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione (PubChem CID 741677) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
PubChem CID741677
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
SMILESCN(C)CCCN1CNC(=S)NC1
InChIInChI=1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13)
InChIKeyZTXHKEFNJGYORS-UHFFFAOYSA-N
XLogP-0.37
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 5-0.37
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-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione (CID 741677) is 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione is CN(C)CCCN1CNC(=S)NC1.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione?
The InChIKey is ZTXHKEFNJGYORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13).
What are the key properties of 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione?
5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione has a molecular weight of 202.33 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 741677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).