1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine

C9H14N2S — CID 70532532

IUPAC1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine
SMILESCNCC1NC2CC=CC=C2S1
InChIInChI=1S/C9H14N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-3,5,7,9-11H,4,6H2,1H3
InChIKeyIXFKSUBFPMTXIZ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.08
Rot. Bonds2

About 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine

1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine (PubChem CID 70532532) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine
PubChem CID70532532
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine
SMILESCNCC1NC2CC=CC=C2S1
InChIInChI=1S/C9H14N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-3,5,7,9-11H,4,6H2,1H3
InChIKeyIXFKSUBFPMTXIZ-UHFFFAOYSA-N
XLogP1.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine (CID 70532532) is 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine is CNCC1NC2CC=CC=C2S1.
What is the InChIKey of 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine?
The InChIKey is IXFKSUBFPMTXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-3,5,7,9-11H,4,6H2,1H3.
What are the key properties of 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine?
1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine has a molecular weight of 182.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4-tetrahydro-1,3-benzothiazol-2-yl)-N-methylmethanamine is sourced from PubChem (CID 70532532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).