3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid

C10H21N7O3S2 — CID 90250674

IUPAC3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESNCCNc1nc(NCCN)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C10H21N7O3S2/c11-2-4-13-8-15-9(14-5-3-12)17-10(16-8)21-6-1-7-22(18,19)20/h1-7,11-12H2,(H,18,19,20)(H2,13,14,15,16,17)
InChIKeyUQCKLGNRLKCTRX-UHFFFAOYSA-N
MW351.46 g/mol
LogP-1.02
Rot. Bonds11

About 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid

3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid (PubChem CID 90250674) has the molecular formula C10H21N7O3S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
PubChem CID90250674
Molecular FormulaC10H21N7O3S2
Molecular Weight351.46 g/mol
Exact Mass351.11
IUPAC Name3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESNCCNc1nc(NCCN)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C10H21N7O3S2/c11-2-4-13-8-15-9(14-5-3-12)17-10(16-8)21-6-1-7-22(18,19)20/h1-7,11-12H2,(H,18,19,20)(H2,13,14,15,16,17)
InChIKeyUQCKLGNRLKCTRX-UHFFFAOYSA-N
XLogP-1.02
TPSA169.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
CID 59787575
2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 59787566
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
CID 126546656
4-N-(2-aminoethyl)-2-N-[2-[[4-(2-aminoethylamino)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-6-N-ethyl-1,3,5-triazine-2,4,6-triamine
CID 126546684
5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 59787572
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
2-N,4-N-bis(2-aminoethyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine
CID 118119736
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid
CID 4301902
2-N-[2-[[4-[2-[[4-[2-[[4-[2-[[4-[2-[[4-(methylamino)-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 118933409
2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
CID 160821554

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid (CID 90250674) is 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid is NCCNc1nc(NCCN)nc(SCCCS(=O)(=O)O)n1.
What is the InChIKey of 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The InChIKey is UQCKLGNRLKCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N7O3S2/c11-2-4-13-8-15-9(14-5-3-12)17-10(16-8)21-6-1-7-22(18,19)20/h1-7,11-12H2,(H,18,19,20)(H2,13,14,15,16,17).
What are the key properties of 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid has a molecular weight of 351.46 g/mol, XLogP of -1.02, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 90250674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).