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

C15H18N2S — CID 115003487

IUPAC(2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
SMILESNCC1CCc2nc(Cc3ccccc3)sc2C1
InChIInChI=1S/C15H18N2S/c16-10-12-6-7-13-14(8-12)18-15(17-13)9-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2
InChIKeyZBUWKLTWWACGAI-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.80
Rot. Bonds3

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

(2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine (PubChem CID 115003487) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine.

Molecular Properties

Compound Name(2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
PubChem CID115003487
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name(2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
SMILESNCC1CCc2nc(Cc3ccccc3)sc2C1
InChIInChI=1S/C15H18N2S/c16-10-12-6-7-13-14(8-12)18-15(17-13)9-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2
InChIKeyZBUWKLTWWACGAI-UHFFFAOYSA-N
XLogP2.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The IUPAC name of (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine (CID 115003487) is (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine.
What is the SMILES notation for (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The canonical SMILES for (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine is NCC1CCc2nc(Cc3ccccc3)sc2C1.
What is the InChIKey of (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
The InChIKey is ZBUWKLTWWACGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c16-10-12-6-7-13-14(8-12)18-15(17-13)9-11-4-2-1-3-5-11/h1-5,12H,6-10,16H2.
What are the key properties of (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine?
(2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine has a molecular weight of 258.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine is sourced from PubChem (CID 115003487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).