3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine

C9H14N2OS — CID 21266632

IUPAC3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine
SMILESCNC1CCCc2snc(OC)c21
InChIInChI=1S/C9H14N2OS/c1-10-6-4-3-5-7-8(6)9(12-2)11-13-7/h6,10H,3-5H2,1-2H3
InChIKeyJDHZKOMSXQJQPY-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.75
Rot. Bonds2

About 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine

3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine (PubChem CID 21266632) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine.

Molecular Properties

Compound Name3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine
PubChem CID21266632
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine
SMILESCNC1CCCc2snc(OC)c21
InChIInChI=1S/C9H14N2OS/c1-10-6-4-3-5-7-8(6)9(12-2)11-13-7/h6,10H,3-5H2,1-2H3
InChIKeyJDHZKOMSXQJQPY-UHFFFAOYSA-N
XLogP1.75
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine?
The IUPAC name of 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine (CID 21266632) is 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine.
What is the SMILES notation for 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine?
The canonical SMILES for 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine is CNC1CCCc2snc(OC)c21.
What is the InChIKey of 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine?
The InChIKey is JDHZKOMSXQJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-10-6-4-3-5-7-8(6)9(12-2)11-13-7/h6,10H,3-5H2,1-2H3.
What are the key properties of 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine?
3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine has a molecular weight of 198.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-amine is sourced from PubChem (CID 21266632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).