5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione

C9H18N6S2 — CID 14070322

IUPAC5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCCN2CNC(=S)NC2)CN1
InChIInChI=1S/C9H18N6S2/c16-8-10-4-14(5-11-8)2-1-3-15-6-12-9(17)13-7-15/h1-7H2,(H2,10,11,16)(H2,12,13,17)
InChIKeyZLGGYMVVTLPZJZ-UHFFFAOYSA-N
MW274.42 g/mol
LogP-1.23
Rot. Bonds4

About 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione

5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione (PubChem CID 14070322) has the molecular formula C9H18N6S2 and a molecular weight of 274.42 g/mol. Its IUPAC name is 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione
PubChem CID14070322
Molecular FormulaC9H18N6S2
Molecular Weight274.42 g/mol
Exact Mass274.10
IUPAC Name5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCCN2CNC(=S)NC2)CN1
InChIInChI=1S/C9H18N6S2/c16-8-10-4-14(5-11-8)2-1-3-15-6-12-9(17)13-7-15/h1-7H2,(H2,10,11,16)(H2,12,13,17)
InChIKeyZLGGYMVVTLPZJZ-UHFFFAOYSA-N
XLogP-1.23
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.42
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)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 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione (CID 14070322) is 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione is S=C1NCN(CCCN2CNC(=S)NC2)CN1.
What is the InChIKey of 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione?
The InChIKey is ZLGGYMVVTLPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6S2/c16-8-10-4-14(5-11-8)2-1-3-15-6-12-9(17)13-7-15/h1-7H2,(H2,10,11,16)(H2,12,13,17).
What are the key properties of 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione?
5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione has a molecular weight of 274.42 g/mol, XLogP of -1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-sulfanylidene-1,3,5-triazinan-1-yl)propyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 14070322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).