5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione

C9H15N5S — CID 737326

IUPAC5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCCn2ccnc2)CN1
InChIInChI=1S/C9H15N5S/c15-9-11-7-14(8-12-9)4-1-3-13-5-2-10-6-13/h2,5-6H,1,3-4,7-8H2,(H2,11,12,15)
InChIKeyWTWGZLIDUUVPCZ-UHFFFAOYSA-N
MW225.32 g/mol
LogP-0.03
Rot. Bonds4

About 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione

5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione (PubChem CID 737326) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione
PubChem CID737326
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCCn2ccnc2)CN1
InChIInChI=1S/C9H15N5S/c15-9-11-7-14(8-12-9)4-1-3-13-5-2-10-6-13/h2,5-6H,1,3-4,7-8H2,(H2,11,12,15)
InChIKeyWTWGZLIDUUVPCZ-UHFFFAOYSA-N
XLogP-0.03
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione (CID 737326) is 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione is S=C1NCN(CCCn2ccnc2)CN1.
What is the InChIKey of 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione?
The InChIKey is WTWGZLIDUUVPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c15-9-11-7-14(8-12-9)4-1-3-13-5-2-10-6-13/h2,5-6H,1,3-4,7-8H2,(H2,11,12,15).
What are the key properties of 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione?
5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione has a molecular weight of 225.32 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 737326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).