4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine

C8H12N2S — CID 3059973

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine
SMILESNCC1CCc2scnc2C1
InChIInChI=1S/C8H12N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-6H,1-4,9H2
InChIKeyBDHVADVIXUWYHE-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.21
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine

4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine (PubChem CID 3059973) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine
PubChem CID3059973
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine
SMILESNCC1CCc2scnc2C1
InChIInChI=1S/C8H12N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-6H,1-4,9H2
InChIKeyBDHVADVIXUWYHE-UHFFFAOYSA-N
XLogP1.21
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine (CID 3059973) is 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine is NCC1CCc2scnc2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine?
The InChIKey is BDHVADVIXUWYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-6H,1-4,9H2.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine?
4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine has a molecular weight of 168.26 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine is sourced from PubChem (CID 3059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).