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

C12H24N6S2 — CID 2029944

IUPAC5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(N2CN(CCC)CNC2=S)C1
InChIInChI=1S/C12H24N6S2/c1-3-5-15-7-13-11(19)17(9-15)18-10-16(6-4-2)8-14-12(18)20/h3-10H2,1-2H3,(H,13,19)(H,14,20)
InChIKeySQGQLVYFPILBTQ-UHFFFAOYSA-N
MW316.50 g/mol
LogP0.54
Rot. Bonds5

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

5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione (PubChem CID 2029944) has the molecular formula C12H24N6S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione
PubChem CID2029944
Molecular FormulaC12H24N6S2
Molecular Weight316.50 g/mol
Exact Mass316.15
IUPAC Name5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(N2CN(CCC)CNC2=S)C1
InChIInChI=1S/C12H24N6S2/c1-3-5-15-7-13-11(19)17(9-15)18-10-16(6-4-2)8-14-12(18)20/h3-10H2,1-2H3,(H,13,19)(H,14,20)
InChIKeySQGQLVYFPILBTQ-UHFFFAOYSA-N
XLogP0.54
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 50.54
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-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione (CID 2029944) is 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione is CCCN1CNC(=S)N(N2CN(CCC)CNC2=S)C1.
What is the InChIKey of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione?
The InChIKey is SQGQLVYFPILBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6S2/c1-3-5-15-7-13-11(19)17(9-15)18-10-16(6-4-2)8-14-12(18)20/h3-10H2,1-2H3,(H,13,19)(H,14,20).
What are the key properties of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione?
5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione has a molecular weight of 316.50 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2029944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).