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

C10H18N3O3S2- — CID 86623290

IUPAC2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate
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)/p-1
InChIKeyZVFFKSTVBHXVKY-UHFFFAOYSA-M
MW292.41 g/mol
LogP0.20
Rot. Bonds4

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

2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate (PubChem CID 86623290) has the molecular formula C10H18N3O3S2- and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate.

Molecular Properties

Compound Name2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate
PubChem CID86623290
Molecular FormulaC10H18N3O3S2-
Molecular Weight292.41 g/mol
Exact Mass292.08
IUPAC Name2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate
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)/p-1
InChIKeyZVFFKSTVBHXVKY-UHFFFAOYSA-M
XLogP0.20
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 69032494
2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonic acid
CID 86623291
(6R)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 163902377
(6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 177157910
(2R,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 126422229
(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 126422230

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate?
The IUPAC name of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate (CID 86623290) is 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate.
What is the SMILES notation for 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate?
The canonical SMILES for 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate 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-sulfonate?
The InChIKey is ZVFFKSTVBHXVKY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate?
2-amino-6-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2-sulfonate has a molecular weight of 292.41 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 86623290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).