3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid

C9H15N5O2S — CID 43352536

IUPAC3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid
SMILESCN(C)c1nc(N)nc(CSCCC(=O)O)n1
InChIInChI=1S/C9H15N5O2S/c1-14(2)9-12-6(11-8(10)13-9)5-17-4-3-7(15)16/h3-5H2,1-2H3,(H,15,16)(H2,10,11,12,13)
InChIKeyGNDXEDZVMPTGJK-UHFFFAOYSA-N
MW257.32 g/mol
LogP0.23
Rot. Bonds6

About 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid

3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid (PubChem CID 43352536) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid
PubChem CID43352536
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid
SMILESCN(C)c1nc(N)nc(CSCCC(=O)O)n1
InChIInChI=1S/C9H15N5O2S/c1-14(2)9-12-6(11-8(10)13-9)5-17-4-3-7(15)16/h3-5H2,1-2H3,(H,15,16)(H2,10,11,12,13)
InChIKeyGNDXEDZVMPTGJK-UHFFFAOYSA-N
XLogP0.23
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 50.23
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 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid (CID 43352536) is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid is CN(C)c1nc(N)nc(CSCCC(=O)O)n1.
What is the InChIKey of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is GNDXEDZVMPTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-14(2)9-12-6(11-8(10)13-9)5-17-4-3-7(15)16/h3-5H2,1-2H3,(H,15,16)(H2,10,11,12,13).
What are the key properties of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid?
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 257.32 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).