N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C17H22N2S — CID 64976180

IUPACN-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CCc3ccccc3)nc21
InChIInChI=1S/C17H22N2S/c1-2-18-14-9-6-10-15-17(14)19-16(20-15)12-11-13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3
InChIKeyQXQFVQKFTWHRBF-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.92
Rot. Bonds5

About N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64976180) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64976180
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CCc3ccccc3)nc21
InChIInChI=1S/C17H22N2S/c1-2-18-14-9-6-10-15-17(14)19-16(20-15)12-11-13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3
InChIKeyQXQFVQKFTWHRBF-UHFFFAOYSA-N
XLogP3.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64976180) is N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(CCc3ccccc3)nc21.
What is the InChIKey of N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is QXQFVQKFTWHRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-18-14-9-6-10-15-17(14)19-16(20-15)12-11-13-7-4-3-5-8-13/h3-5,7-8,14,18H,2,6,9-12H2,1H3.
What are the key properties of N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 286.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64976180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).