1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine

C12H17BrN2OS — CID 114061775

IUPAC1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H17BrN2OS/c1-14-9-10-8-11(13)2-3-12(10)15-4-6-17(16)7-5-15/h2-3,8,14H,4-7,9H2,1H3
InChIKeyHKUFRQTVBCBEOA-UHFFFAOYSA-N
MW317.25 g/mol
LogP1.74
Rot. Bonds3

About 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine

1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine (PubChem CID 114061775) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine
PubChem CID114061775
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H17BrN2OS/c1-14-9-10-8-11(13)2-3-12(10)15-4-6-17(16)7-5-15/h2-3,8,14H,4-7,9H2,1H3
InChIKeyHKUFRQTVBCBEOA-UHFFFAOYSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine (CID 114061775) is 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1N1CCS(=O)CC1.
What is the InChIKey of 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is HKUFRQTVBCBEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-14-9-10-8-11(13)2-3-12(10)15-4-6-17(16)7-5-15/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine?
1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 317.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114061775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).