4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine

C16H21N5O2S2 — CID 101455332

IUPAC4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(CSS(=O)(=O)Cc2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C16H21N5O2S2/c17-15-18-14(19-16(20-15)21-9-5-2-6-10-21)11-24-25(22,23)12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,17,18,19,20)
InChIKeySUVCZBVLHLGHSL-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.21
Rot. Bonds6

About 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine

4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 101455332) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID101455332
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(CSS(=O)(=O)Cc2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C16H21N5O2S2/c17-15-18-14(19-16(20-15)21-9-5-2-6-10-21)11-24-25(22,23)12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,17,18,19,20)
InChIKeySUVCZBVLHLGHSL-UHFFFAOYSA-N
XLogP2.21
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 101455332) is 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine is Nc1nc(CSS(=O)(=O)Cc2ccccc2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is SUVCZBVLHLGHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c17-15-18-14(19-16(20-15)21-9-5-2-6-10-21)11-24-25(22,23)12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,17,18,19,20).
What are the key properties of 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine?
4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 379.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonylsulfanylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 101455332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).