(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid

C6H10N6O3S — CID 118433692

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid
SMILESC=CCN(c1nc(N)nc(N)n1)S(=O)(=O)O
InChIInChI=1S/C6H10N6O3S/c1-2-3-12(16(13,14)15)6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H,13,14,15)(H4,7,8,9,10,11)
InChIKeyTUXKQBAWFPRRQW-UHFFFAOYSA-N
MW246.25 g/mol
LogP-1.17
Rot. Bonds4

About (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid

(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid (PubChem CID 118433692) has the molecular formula C6H10N6O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid
PubChem CID118433692
Molecular FormulaC6H10N6O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid
SMILESC=CCN(c1nc(N)nc(N)n1)S(=O)(=O)O
InChIInChI=1S/C6H10N6O3S/c1-2-3-12(16(13,14)15)6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H,13,14,15)(H4,7,8,9,10,11)
InChIKeyTUXKQBAWFPRRQW-UHFFFAOYSA-N
XLogP-1.17
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] sulfate
CID 12923285
[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 12923286
2,6-Diamino-4-(di-2-propenylamino)-1-(sulfooxy)-1,3,5-triazinium hydroxide
CID 20572060
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572083
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572084
N-[4-amino-6-(dihydroxyamino)-1,3,5-triazin-2-yl]-N-prop-2-enylhydroxylamine
CID 88519542
N-[4-amino-6-(hydroxyamino)-1,3,5-triazin-2-yl]-N-prop-2-enylhydroxylamine
CID 88519544
2-N-(prop-2-enylsulfamoyl)-1,3,5-triazine-2,4,6-triamine
CID 175967924

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid (CID 118433692) is (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid is C=CCN(c1nc(N)nc(N)n1)S(=O)(=O)O.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid?
The InChIKey is TUXKQBAWFPRRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O3S/c1-2-3-12(16(13,14)15)6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H,13,14,15)(H4,7,8,9,10,11).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid?
(4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid has a molecular weight of 246.25 g/mol, XLogP of -1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid is sourced from PubChem (CID 118433692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).