3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C28H43FN6S2 — CID 138574487

IUPAC3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1
InChIInChI=1S/C28H43FN6S2/c29-26-12-11-24(16-36-27-30-18-34(19-31-27)14-22-7-3-1-4-8-22)25(13-26)17-37-28-32-20-35(21-33-28)15-23-9-5-2-6-10-23/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33)
InChIKeyUQHBQLSULPTENM-UHFFFAOYSA-N
MW546.83 g/mol
LogP5.81
Rot. Bonds8

About 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574487) has the molecular formula C28H43FN6S2 and a molecular weight of 546.83 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138574487
Molecular FormulaC28H43FN6S2
Molecular Weight546.83 g/mol
Exact Mass546.30
IUPAC Name3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1
InChIInChI=1S/C28H43FN6S2/c29-26-12-11-24(16-36-27-30-18-34(19-31-27)14-22-7-3-1-4-8-22)25(13-26)17-37-28-32-20-35(21-33-28)15-23-9-5-2-6-10-23/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33)
InChIKeyUQHBQLSULPTENM-UHFFFAOYSA-N
XLogP5.81
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138574487) is 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1.
What is the InChIKey of 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is UQHBQLSULPTENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN6S2/c29-26-12-11-24(16-36-27-30-18-34(19-31-27)14-22-7-3-1-4-8-22)25(13-26)17-37-28-32-20-35(21-33-28)15-23-9-5-2-6-10-23/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33).
What are the key properties of 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 546.83 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138574487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).