N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine

C12H16N2OS2 — CID 115715757

IUPACN-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine
SMILESCC(CCNc1snc2ccccc12)S(C)=O
InChIInChI=1S/C12H16N2OS2/c1-9(17(2)15)7-8-13-12-10-5-3-4-6-11(10)14-16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyZFYMYQJMBMVILT-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.87
Rot. Bonds5

About N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine

N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine (PubChem CID 115715757) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine
PubChem CID115715757
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC NameN-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine
SMILESCC(CCNc1snc2ccccc12)S(C)=O
InChIInChI=1S/C12H16N2OS2/c1-9(17(2)15)7-8-13-12-10-5-3-4-6-11(10)14-16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyZFYMYQJMBMVILT-UHFFFAOYSA-N
XLogP2.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine (CID 115715757) is N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine is CC(CCNc1snc2ccccc12)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine?
The InChIKey is ZFYMYQJMBMVILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-9(17(2)15)7-8-13-12-10-5-3-4-6-11(10)14-16-12/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine?
N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine has a molecular weight of 268.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 115715757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).