2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid

C10H19N3O3S2 — CID 86623291

IUPAC2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid
SMILESCCCNC1CCC2=C(C1)SC(N)(S(=O)(=O)O)N2
InChIInChI=1S/C10H19N3O3S2/c1-2-5-12-7-3-4-8-9(6-7)17-10(11,13-8)18(14,15)16/h7,12-13H,2-6,11H2,1H3,(H,14,15,16)
InChIKeyZVFFKSTVBHXVKY-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.54
Rot. Bonds4

About 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid

2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid (PubChem CID 86623291) has the molecular formula C10H19N3O3S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid.

Molecular Properties

Compound Name2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid
PubChem CID86623291
Molecular FormulaC10H19N3O3S2
Molecular Weight293.41 g/mol
Exact Mass293.09
IUPAC Name2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid
SMILESCCCNC1CCC2=C(C1)SC(N)(S(=O)(=O)O)N2
InChIInChI=1S/C10H19N3O3S2/c1-2-5-12-7-3-4-8-9(6-7)17-10(11,13-8)18(14,15)16/h7,12-13H,2-6,11H2,1H3,(H,14,15,16)
InChIKeyZVFFKSTVBHXVKY-UHFFFAOYSA-N
XLogP0.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid?
The IUPAC name of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid (CID 86623291) is 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid.
What is the SMILES notation for 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid?
The canonical SMILES for 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid is CCCNC1CCC2=C(C1)SC(N)(S(=O)(=O)O)N2.
What is the InChIKey of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid?
The InChIKey is ZVFFKSTVBHXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S2/c1-2-5-12-7-3-4-8-9(6-7)17-10(11,13-8)18(14,15)16/h7,12-13H,2-6,11H2,1H3,(H,14,15,16).
What are the key properties of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid?
2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid has a molecular weight of 293.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid is sourced from PubChem (CID 86623291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).