2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H19BrN2S — CID 62080238

IUPAC2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3cccc(Br)c3)sc21
InChIInChI=1S/C16H19BrN2S/c1-2-18-13-7-4-8-14-16(13)20-15(19-14)10-11-5-3-6-12(17)9-11/h3,5-6,9,13,18H,2,4,7-8,10H2,1H3
InChIKeyGNUPYOGRMAOIHC-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62080238) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62080238
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3cccc(Br)c3)sc21
InChIInChI=1S/C16H19BrN2S/c1-2-18-13-7-4-8-14-16(13)20-15(19-14)10-11-5-3-6-12(17)9-11/h3,5-6,9,13,18H,2,4,7-8,10H2,1H3
InChIKeyGNUPYOGRMAOIHC-UHFFFAOYSA-N
XLogP4.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62080238) is 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(Cc3cccc(Br)c3)sc21.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is GNUPYOGRMAOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-2-18-13-7-4-8-14-16(13)20-15(19-14)10-11-5-3-6-12(17)9-11/h3,5-6,9,13,18H,2,4,7-8,10H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 351.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62080238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).