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

C8H13ClN2S — CID 3059972

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride
SMILESCl.NCC1CCc2scnc2C1
InChIInChI=1S/C8H12N2S.ClH/c9-4-6-1-2-8-7(3-6)10-5-11-8;/h5-6H,1-4,9H2;1H
InChIKeyINHPBCXFCOKRNM-UHFFFAOYSA-N
MW204.73 g/mol
LogP1.63
Rot. Bonds1

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

4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride (PubChem CID 3059972) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride
PubChem CID3059972
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride
SMILESCl.NCC1CCc2scnc2C1
InChIInChI=1S/C8H12N2S.ClH/c9-4-6-1-2-8-7(3-6)10-5-11-8;/h5-6H,1-4,9H2;1H
InChIKeyINHPBCXFCOKRNM-UHFFFAOYSA-N
XLogP1.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 51.63
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;hydrochloride?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride (CID 3059972) is 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride is Cl.NCC1CCc2scnc2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride?
The InChIKey is INHPBCXFCOKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S.ClH/c9-4-6-1-2-8-7(3-6)10-5-11-8;/h5-6H,1-4,9H2;1H.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride?
4,5,6,7-tetrahydro-1,3-benzothiazol-5-ylmethanamine;hydrochloride has a molecular weight of 204.73 g/mol, XLogP of 1.63, 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;hydrochloride is sourced from PubChem (CID 3059972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).