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

C16H19BrN2S — CID 62080236

IUPAC2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3ccc(Br)cc3)sc21
InChIInChI=1S/C16H19BrN2S/c1-2-18-13-4-3-5-14-16(13)20-15(19-14)10-11-6-8-12(17)9-7-11/h6-9,13,18H,2-5,10H2,1H3
InChIKeyMITGLGJRUNSBIL-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.48
Rot. Bonds4

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

2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62080236) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62080236
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3ccc(Br)cc3)sc21
InChIInChI=1S/C16H19BrN2S/c1-2-18-13-4-3-5-14-16(13)20-15(19-14)10-11-6-8-12(17)9-7-11/h6-9,13,18H,2-5,10H2,1H3
InChIKeyMITGLGJRUNSBIL-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-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62080236) is 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(Cc3ccc(Br)cc3)sc21.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is MITGLGJRUNSBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-2-18-13-4-3-5-14-16(13)20-15(19-14)10-11-6-8-12(17)9-7-11/h6-9,13,18H,2-5,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(4-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-[(4-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62080236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).