N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide

C13H17N3O2S2 — CID 61287847

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
SMILESCCCCS(=O)CC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3O2S2/c1-2-3-6-20(18)8-12(17)16-13-15-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16,17)
InChIKeySIFYGJIMJCPFAW-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.37
Rot. Bonds6

About N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide

N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide (PubChem CID 61287847) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
PubChem CID61287847
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
SMILESCCCCS(=O)CC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3O2S2/c1-2-3-6-20(18)8-12(17)16-13-15-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16,17)
InChIKeySIFYGJIMJCPFAW-UHFFFAOYSA-N
XLogP2.37
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288036
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
CID 61288878
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-2-cyclopentylsulfinylacetamide
CID 63115305
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethyl-methylamino]acetamide
CID 63693372
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
N-(6-amino-1,3-benzothiazol-2-yl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272521

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide (CID 61287847) is N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide is CCCCS(=O)CC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide?
The InChIKey is SIFYGJIMJCPFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-3-6-20(18)8-12(17)16-13-15-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16,17).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide?
N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide has a molecular weight of 311.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide is sourced from PubChem (CID 61287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).