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

C9H17N5O2S — CID 79681880

IUPAC3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol
SMILESCN(C)c1nc(N)nc(CSCC(O)CO)n1
InChIInChI=1S/C9H17N5O2S/c1-14(2)9-12-7(11-8(10)13-9)5-17-4-6(16)3-15/h6,15-16H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyVGZSLNXOHZZFLU-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.89
Rot. Bonds6

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

3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 79681880) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol
PubChem CID79681880
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol
SMILESCN(C)c1nc(N)nc(CSCC(O)CO)n1
InChIInChI=1S/C9H17N5O2S/c1-14(2)9-12-7(11-8(10)13-9)5-17-4-6(16)3-15/h6,15-16H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyVGZSLNXOHZZFLU-UHFFFAOYSA-N
XLogP-0.89
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol (CID 79681880) is 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol is CN(C)c1nc(N)nc(CSCC(O)CO)n1.
What is the InChIKey of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is VGZSLNXOHZZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-14(2)9-12-7(11-8(10)13-9)5-17-4-6(16)3-15/h6,15-16H,3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol?
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 259.33 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).