6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine

C9H17N5O2S — CID 112746187

IUPAC6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1nc(N)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C9H17N5O2S/c1-3-7-12-8(10)14-9(13-7)11-5-4-6-17(2,15)16/h3-6H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyVXSBHDBCPOALHG-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.14
Rot. Bonds6

About 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine

6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 112746187) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID112746187
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1nc(N)nc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C9H17N5O2S/c1-3-7-12-8(10)14-9(13-7)11-5-4-6-17(2,15)16/h3-6H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyVXSBHDBCPOALHG-UHFFFAOYSA-N
XLogP-0.14
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine (CID 112746187) is 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine is CCc1nc(N)nc(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VXSBHDBCPOALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-3-7-12-8(10)14-9(13-7)11-5-4-6-17(2,15)16/h3-6H2,1-2H3,(H3,10,11,12,13,14).
What are the key properties of 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine?
6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 259.33 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112746187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).