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

C12H26N6S2+2 — CID 2029943

IUPAC5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione
SMILESCCC[NH+]1CNC(=S)N(N2C[NH+](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)/p+2
InChIKeySQGQLVYFPILBTQ-UHFFFAOYSA-P
MW318.52 g/mol
LogP-2.30
Rot. Bonds5

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

5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 2029943) has the molecular formula C12H26N6S2+2 and a molecular weight of 318.52 g/mol. Its IUPAC name is 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID2029943
Molecular FormulaC12H26N6S2+2
Molecular Weight318.52 g/mol
Exact Mass318.16
IUPAC Name5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione
SMILESCCC[NH+]1CNC(=S)N(N2C[NH+](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)/p+2
InChIKeySQGQLVYFPILBTQ-UHFFFAOYSA-P
XLogP-2.30
TPSA39.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)-1,3,5-triazinane-2-thione
CID 2029944
5,5'-(Propane-1,3-diyl)di(1,3,5-triazinane-2-thione)
CID 14070322
5,5'-(Butane-1,4-diyl)bis(1,3,5-triazinane-2-thione)
CID 129759508
1,3,5,7,11,13,15,17-Octaazatricyclo[15.3.1.17,11]-docosane-4,14-dithione
CID 129759610
5-Methyl-4-[3-(1-methyl-4-sulfanylidene-1,3,5-triazinan-2-yl)propyl]-1,3,5-triazinane-2-thione
CID 20632656
N~1~,N~3~-Diethyldihydropyrimidine-1,3(2H,4H)-dicarbothioamide
CID 14069300
N~1~-Ethyl-N~3~-methyldihydropyrimidine-1,3(2H,4H)-dicarbothioamide
CID 14069302

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione (CID 2029943) is 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione is CCC[NH+]1CNC(=S)N(N2C[NH+](CCC)CNC2=S)C1.
What is the InChIKey of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is SQGQLVYFPILBTQ-UHFFFAOYSA-P. 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)/p+2.
What are the key properties of 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione?
5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 318.52 g/mol, XLogP of -2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 2029943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).