3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine

C16H23BrN2S — CID 107167435

IUPAC3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine
SMILESBrc1ccc(C2CC(NCCN3CCSCC3)C2)cc1
InChIInChI=1S/C16H23BrN2S/c17-15-3-1-13(2-4-15)14-11-16(12-14)18-5-6-19-7-9-20-10-8-19/h1-4,14,16,18H,5-12H2
InChIKeyRINKNNFIVWVDPG-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.33
Rot. Bonds5

About 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine

3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine (PubChem CID 107167435) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine
PubChem CID107167435
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine
SMILESBrc1ccc(C2CC(NCCN3CCSCC3)C2)cc1
InChIInChI=1S/C16H23BrN2S/c17-15-3-1-13(2-4-15)14-11-16(12-14)18-5-6-19-7-9-20-10-8-19/h1-4,14,16,18H,5-12H2
InChIKeyRINKNNFIVWVDPG-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine?
The IUPAC name of 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine (CID 107167435) is 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine is Brc1ccc(C2CC(NCCN3CCSCC3)C2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine?
The InChIKey is RINKNNFIVWVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c17-15-3-1-13(2-4-15)14-11-16(12-14)18-5-6-19-7-9-20-10-8-19/h1-4,14,16,18H,5-12H2.
What are the key properties of 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine?
3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine has a molecular weight of 355.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2-thiomorpholin-4-ylethyl)cyclobutan-1-amine is sourced from PubChem (CID 107167435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).