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

C6H10N6O2S — CID 158366249

IUPAC2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid
SMILESNc1nc(N)nc(NCSCC(=O)O)n1
InChIInChI=1S/C6H10N6O2S/c7-4-10-5(8)12-6(11-4)9-2-15-1-3(13)14/h1-2H2,(H,13,14)(H5,7,8,9,10,11,12)
InChIKeyGUBIGSAHBKSANN-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.78
Rot. Bonds5

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

2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid (PubChem CID 158366249) has the molecular formula C6H10N6O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid
PubChem CID158366249
Molecular FormulaC6H10N6O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid
SMILESNc1nc(N)nc(NCSCC(=O)O)n1
InChIInChI=1S/C6H10N6O2S/c7-4-10-5(8)12-6(11-4)9-2-15-1-3(13)14/h1-2H2,(H,13,14)(H5,7,8,9,10,11,12)
InChIKeyGUBIGSAHBKSANN-UHFFFAOYSA-N
XLogP-0.78
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid 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 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid (CID 158366249) is 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid is Nc1nc(N)nc(NCSCC(=O)O)n1.
What is the InChIKey of 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid?
The InChIKey is GUBIGSAHBKSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O2S/c7-4-10-5(8)12-6(11-4)9-2-15-1-3(13)14/h1-2H2,(H,13,14)(H5,7,8,9,10,11,12).
What are the key properties of 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid?
2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid has a molecular weight of 230.25 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 158366249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).