6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione

C38H64N10S4 — CID 139608335

IUPAC6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
SMILESS=c1nc(SCNCCCCCCNCSc2nc(N(C3CCCCC3)C3CCCCC3)[nH]c(=S)n2)nc(N(C2CCCCC2)C2CCCCC2)[nH]1
InChIInChI=1S/C38H64N10S4/c49-35-41-33(47(29-17-7-3-8-18-29)30-19-9-4-10-20-30)43-37(45-35)51-27-39-25-15-1-2-16-26-40-28-52-38-44-34(42-36(50)46-38)48(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h29-32,39-40H,1-28H2,(H,41,43,45,49)(H,42,44,46,50)
InChIKeyNRNZLOISGBTTAB-UHFFFAOYSA-N
MW789.27 g/mol
LogP9.86
Rot. Bonds19

About 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione

6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione (PubChem CID 139608335) has the molecular formula C38H64N10S4 and a molecular weight of 789.27 g/mol. Its IUPAC name is 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
PubChem CID139608335
Molecular FormulaC38H64N10S4
Molecular Weight789.27 g/mol
Exact Mass788.42
IUPAC Name6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
SMILESS=c1nc(SCNCCCCCCNCSc2nc(N(C3CCCCC3)C3CCCCC3)[nH]c(=S)n2)nc(N(C2CCCCC2)C2CCCCC2)[nH]1
InChIInChI=1S/C38H64N10S4/c49-35-41-33(47(29-17-7-3-8-18-29)30-19-9-4-10-20-30)43-37(45-35)51-27-39-25-15-1-2-16-26-40-28-52-38-44-34(42-36(50)46-38)48(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h29-32,39-40H,1-28H2,(H,41,43,45,49)(H,42,44,46,50)
InChIKeyNRNZLOISGBTTAB-UHFFFAOYSA-N
XLogP9.86
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.27
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?
The IUPAC name of 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione (CID 139608335) is 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione.
What is the SMILES notation for 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?
The canonical SMILES for 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione is S=c1nc(SCNCCCCCCNCSc2nc(N(C3CCCCC3)C3CCCCC3)[nH]c(=S)n2)nc(N(C2CCCCC2)C2CCCCC2)[nH]1.
What is the InChIKey of 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?
The InChIKey is NRNZLOISGBTTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N10S4/c49-35-41-33(47(29-17-7-3-8-18-29)30-19-9-4-10-20-30)43-37(45-35)51-27-39-25-15-1-2-16-26-40-28-52-38-44-34(42-36(50)46-38)48(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h29-32,39-40H,1-28H2,(H,41,43,45,49)(H,42,44,46,50).
What are the key properties of 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione?
6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione has a molecular weight of 789.27 g/mol, XLogP of 9.86, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dicyclohexylamino)-4-[[6-[[2-(dicyclohexylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione is sourced from PubChem (CID 139608335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).