4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine

C12H17BrN2S — CID 106877510

IUPAC4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine
SMILESCc1ccnc(N2CCSC(C)C2C)c1Br
InChIInChI=1S/C12H17BrN2S/c1-8-4-5-14-12(11(8)13)15-6-7-16-10(3)9(15)2/h4-5,9-10H,6-7H2,1-3H3
InChIKeyBQAHBXPPZOJSAA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.48
Rot. Bonds1

About 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine

4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine (PubChem CID 106877510) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine
PubChem CID106877510
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine
SMILESCc1ccnc(N2CCSC(C)C2C)c1Br
InChIInChI=1S/C12H17BrN2S/c1-8-4-5-14-12(11(8)13)15-6-7-16-10(3)9(15)2/h4-5,9-10H,6-7H2,1-3H3
InChIKeyBQAHBXPPZOJSAA-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine?
The IUPAC name of 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine (CID 106877510) is 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine is Cc1ccnc(N2CCSC(C)C2C)c1Br.
What is the InChIKey of 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine?
The InChIKey is BQAHBXPPZOJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-8-4-5-14-12(11(8)13)15-6-7-16-10(3)9(15)2/h4-5,9-10H,6-7H2,1-3H3.
What are the key properties of 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine?
4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine has a molecular weight of 301.25 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methyl-2-pyridinyl)-2,3-dimethylthiomorpholine is sourced from PubChem (CID 106877510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).