1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine

C14H21BrN2O2S — CID 102883963

IUPAC1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCS(=O)(=O)CC2C)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-10-9-20(18,19)7-6-17(10)14-5-4-12(8-13(14)15)11(2)16-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyAZCPHHKOPORMDK-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.35
Rot. Bonds3

About 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine

1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine (PubChem CID 102883963) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
PubChem CID102883963
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCS(=O)(=O)CC2C)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-10-9-20(18,19)7-6-17(10)14-5-4-12(8-13(14)15)11(2)16-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyAZCPHHKOPORMDK-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine (CID 102883963) is 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCS(=O)(=O)CC2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine?
The InChIKey is AZCPHHKOPORMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-10-9-20(18,19)7-6-17(10)14-5-4-12(8-13(14)15)11(2)16-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine?
1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine has a molecular weight of 361.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 102883963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).