1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

C17H22N2S — CID 82066904

IUPAC1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESCCc1ccc(C(N)Cc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H22N2S/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h7-10,14H,2-6,11,18H2,1H3
InChIKeyIOOCLXVNCWSSBW-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.83
Rot. Bonds4

About 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (PubChem CID 82066904) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
PubChem CID82066904
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESCCc1ccc(C(N)Cc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H22N2S/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h7-10,14H,2-6,11,18H2,1H3
InChIKeyIOOCLXVNCWSSBW-UHFFFAOYSA-N
XLogP3.83
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (CID 82066904) is 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is CCc1ccc(C(N)Cc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is IOOCLXVNCWSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h7-10,14H,2-6,11,18H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 286.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 82066904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).