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

C₁₁H₁₄N₂OS — CID 102699127

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

N-(2-methoxypropyl)-2,1-benzothiazol-3-amine (PubChem CID 102699127) has the molecular formula C₁₁H₁₄N₂OS and a molecular weight of 222.31 g/mol. Its IUPAC name is N-(2-methoxypropyl)-2,1-benzothiazol-3-amine.

Molecular Properties

• Compound Name: N-(2-methoxypropyl)-2,1-benzothiazol-3-amine
• PubChem CID: 102699127
• Molecular Formula: C₁₁H₁₄N₂OS
• Molecular Weight: 222.31 g/mol
• Exact Mass: 222.08
• IUPAC Name: N-(2-methoxypropyl)-2,1-benzothiazol-3-amine
• SMILES: COC(C)CNc1snc2ccccc12
• InChI: InChI=1S/C11H14N2OS/c1-8(14-2)7-12-11-9-5-3-4-6-10(9)13-15-11/h3-6,8,12H,7H2,1-2H3
• InChIKey: LMCVIYDSFVPYKG-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.31
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxypropyl)-2,1-benzothiazol-3-amine?

The IUPAC name of N-(2-methoxypropyl)-2,1-benzothiazol-3-amine (CID 102699127) is N-(2-methoxypropyl)-2,1-benzothiazol-3-amine.

What is the SMILES notation for N-(2-methoxypropyl)-2,1-benzothiazol-3-amine?

The canonical SMILES for N-(2-methoxypropyl)-2,1-benzothiazol-3-amine is COC(C)CNc1snc2ccccc12.

What is the InChIKey of N-(2-methoxypropyl)-2,1-benzothiazol-3-amine?

The InChIKey is LMCVIYDSFVPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8(14-2)7-12-11-9-5-3-4-6-10(9)13-15-11/h3-6,8,12H,7H2,1-2H3.

What are the key properties of N-(2-methoxypropyl)-2,1-benzothiazol-3-amine?

N-(2-methoxypropyl)-2,1-benzothiazol-3-amine has a molecular weight of 222.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxypropyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 102699127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102699127 — identifiers, structure, computed properties (public domain)

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