3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

C6H11N5O2S — CID 91303579

IUPAC3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESNC1=NC(N)N=C(SCCC(=O)O)N1
InChIInChI=1S/C6H11N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h4H,1-2,7H2,(H,12,13)(H3,8,9,10,11)
InChIKeyKPLTVOWDDZIDFS-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.29
Rot. Bonds3

About 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (PubChem CID 91303579) has the molecular formula C6H11N5O2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
PubChem CID91303579
Molecular FormulaC6H11N5O2S
Molecular Weight217.25 g/mol
Exact Mass217.06
IUPAC Name3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESNC1=NC(N)N=C(SCCC(=O)O)N1
InChIInChI=1S/C6H11N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h4H,1-2,7H2,(H,12,13)(H3,8,9,10,11)
InChIKeyKPLTVOWDDZIDFS-UHFFFAOYSA-N
XLogP-1.29
TPSA126.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (CID 91303579) is 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is NC1=NC(N)N=C(SCCC(=O)O)N1.
What is the InChIKey of 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The InChIKey is KPLTVOWDDZIDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h4H,1-2,7H2,(H,12,13)(H3,8,9,10,11).
What are the key properties of 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid has a molecular weight of 217.25 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,4-dihydro-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91303579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).