(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C₁₅H₁₈N₂OS — CID 61330111

About (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 61330111) has the molecular formula C₁₅H₁₈N₂OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

• Compound Name: (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
• PubChem CID: 61330111
• Molecular Formula: C₁₅H₁₈N₂OS
• Molecular Weight: 274.39 g/mol
• Exact Mass: 274.11
• IUPAC Name: (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
• SMILES: COc1ccc(C(N)c2nc3c(s2)CCCC3)cc1
• InChI: InChI=1S/C15H18N2OS/c1-18-11-8-6-10(7-9-11)14(16)15-17-12-4-2-3-5-13(12)19-15/h6-9,14H,2-5,16H2,1H3
• InChIKey: MIGDZTLEKAGSAG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?

The IUPAC name of (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 61330111) is (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

What is the SMILES notation for (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?

The canonical SMILES for (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is COc1ccc(C(N)c2nc3c(s2)CCCC3)cc1.

What is the InChIKey of (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?

The InChIKey is MIGDZTLEKAGSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-18-11-8-6-10(7-9-11)14(16)15-17-12-4-2-3-5-13(12)19-15/h6-9,14H,2-5,16H2,1H3.

What are the key properties of (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?

(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 274.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 61330111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 61330111 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.