N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine

C13H16N2S2 — CID 166242997

IUPACN-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine
SMILESCC1CSCC1NCc1nsc2ccccc12
InChIInChI=1S/C13H16N2S2/c1-9-7-16-8-12(9)14-6-11-10-4-2-3-5-13(10)17-15-11/h2-5,9,12,14H,6-8H2,1H3
InChIKeyZTNFRFLVHLRSTR-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.14
Rot. Bonds3

About N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine

N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine (PubChem CID 166242997) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine
PubChem CID166242997
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC NameN-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine
SMILESCC1CSCC1NCc1nsc2ccccc12
InChIInChI=1S/C13H16N2S2/c1-9-7-16-8-12(9)14-6-11-10-4-2-3-5-13(10)17-15-11/h2-5,9,12,14H,6-8H2,1H3
InChIKeyZTNFRFLVHLRSTR-UHFFFAOYSA-N
XLogP3.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-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

Related Compounds

6-Fluoro-3-piperidin-2-yl-1,2-benzothiazole
CID 22066708
2-[4-(6-Fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethanamine
CID 86184183
6-fluoro-3-[(3R)-pyrrolidin-3-yl]-1,2-benzothiazole
CID 171510317
6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole
CID 171510339
3-(2,5-dihydro-1H-pyrrol-3-yl)-6-fluoro-1,2-benzothiazole
CID 171510378
3-(Piperazin-1-ylmethyl)-1,2-benzothiazole
CID 96811032
3-[[2-(Difluoromethyl)piperazin-1-yl]methyl]-1,2-benzothiazole
CID 137956942
4-(3-Benzisothiazolyl) piperidine
CID 13324093
3-(2-Methyl-4-piperidinyl)-1,2-benzisothiazole
CID 18365329
3-(1,2-Benzisothiazol-3-yl)-8-azabicyclo[3.2.1]octane
CID 19007871
3-Piperidin-4-yl-1,2-benzothiazole;hydrochloride
CID 20255758
3-[(2R,4S)-2-methylpiperidin-4-yl]-1,2-benzothiazole
CID 20694757

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine?
The IUPAC name of N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine (CID 166242997) is N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine.
What is the SMILES notation for N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine?
The canonical SMILES for N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine is CC1CSCC1NCc1nsc2ccccc12.
What is the InChIKey of N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine?
The InChIKey is ZTNFRFLVHLRSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-7-16-8-12(9)14-6-11-10-4-2-3-5-13(10)17-15-11/h2-5,9,12,14H,6-8H2,1H3.
What are the key properties of N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine?
N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine has a molecular weight of 264.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-3-ylmethyl)-4-methylthiolan-3-amine is sourced from PubChem (CID 166242997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).