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

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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).