3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine

C13H18BrN3S — CID 143384836

IUPAC3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1/C(Br)=C/CN1CCSCC1
InChIInChI=1S/C13H18BrN3S/c1-15-13-11(3-2-5-16-13)12(14)4-6-17-7-9-18-10-8-17/h2-5H,6-10H2,1H3,(H,15,16)/b12-4-
InChIKeyKNKDIEGCUMVOBW-QCDXTXTGSA-N
MW328.28 g/mol
LogP2.91
Rot. Bonds4

About 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine

3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine (PubChem CID 143384836) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine
PubChem CID143384836
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1/C(Br)=C/CN1CCSCC1
InChIInChI=1S/C13H18BrN3S/c1-15-13-11(3-2-5-16-13)12(14)4-6-17-7-9-18-10-8-17/h2-5H,6-10H2,1H3,(H,15,16)/b12-4-
InChIKeyKNKDIEGCUMVOBW-QCDXTXTGSA-N
XLogP2.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine (CID 143384836) is 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine is CNc1ncccc1/C(Br)=C/CN1CCSCC1.
What is the InChIKey of 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine?
The InChIKey is KNKDIEGCUMVOBW-QCDXTXTGSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-15-13-11(3-2-5-16-13)12(14)4-6-17-7-9-18-10-8-17/h2-5H,6-10H2,1H3,(H,15,16)/b12-4-.
What are the key properties of 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine?
3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine has a molecular weight of 328.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-bromo-3-thiomorpholin-4-ylprop-1-enyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 143384836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).