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

C14H19N3OS2 — CID 29295136

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
SMILESCC(C)(C)SCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-14(2,3)19-7-6-12(18)17-13-16-10-5-4-9(15)8-11(10)20-13/h4-5,8H,6-7,15H2,1-3H3,(H,16,17,18)
InChIKeyBSNLJPKRWCKAKS-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.74
Rot. Bonds4

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

N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide (PubChem CID 29295136) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
PubChem CID29295136
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
SMILESCC(C)(C)SCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-14(2,3)19-7-6-12(18)17-13-16-10-5-4-9(15)8-11(10)20-13/h4-5,8H,6-7,15H2,1-3H3,(H,16,17,18)
InChIKeyBSNLJPKRWCKAKS-UHFFFAOYSA-N
XLogP3.74
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.74
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)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
CID 61288878
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethyl-methylamino]acetamide
CID 63693372
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
N-(6-amino-1,3-benzothiazol-2-yl)-4-(cyclopropylmethoxy)butanamide
CID 28535611
N-(6-amino-1,3-benzothiazol-2-yl)-3-cyclobutyloxypropanamide
CID 62115980
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161486
N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
CID 28527172

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide (CID 29295136) is N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide is CC(C)(C)SCCC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide?
The InChIKey is BSNLJPKRWCKAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-14(2,3)19-7-6-12(18)17-13-16-10-5-4-9(15)8-11(10)20-13/h4-5,8H,6-7,15H2,1-3H3,(H,16,17,18).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide has a molecular weight of 309.46 g/mol, XLogP of 3.74, 4 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)-3-tert-butylsulfanylpropanamide is sourced from PubChem (CID 29295136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).