1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine

C13H19BrN2S — CID 82972103

IUPAC1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCSCC1
InChIInChI=1S/C13H19BrN2S/c1-10(15-2)12-4-3-11(14)9-13(12)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyKIRDKZZLDFXJQE-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine

1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine (PubChem CID 82972103) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine
PubChem CID82972103
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1N1CCSCC1
InChIInChI=1S/C13H19BrN2S/c1-10(15-2)12-4-3-11(14)9-13(12)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyKIRDKZZLDFXJQE-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine (CID 82972103) is 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine is CNC(C)c1ccc(Br)cc1N1CCSCC1.
What is the InChIKey of 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The InChIKey is KIRDKZZLDFXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-10(15-2)12-4-3-11(14)9-13(12)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine?
1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine has a molecular weight of 315.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine is sourced from PubChem (CID 82972103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).