(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

C12H15BrN2OS — CID 115683389

IUPAC(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cncc(Br)c2)CCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(2)8-15(3-4-17-12)11(16)9-5-10(13)7-14-6-9/h5-7H,3-4,8H2,1-2H3
InChIKeyRNZGIKZHDVABIV-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.81
Rot. Bonds1

About (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 115683389) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID115683389
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cncc(Br)c2)CCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(2)8-15(3-4-17-12)11(16)9-5-10(13)7-14-6-9/h5-7H,3-4,8H2,1-2H3
InChIKeyRNZGIKZHDVABIV-UHFFFAOYSA-N
XLogP2.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-3-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344085
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115683387
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 113252456
(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63873857
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
CID 115683590
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
(2-bromo-5-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252544
(2-bromo-4-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 115683389) is (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is CC1(C)CN(C(=O)c2cncc(Br)c2)CCS1.
What is the InChIKey of (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is RNZGIKZHDVABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-12(2)8-15(3-4-17-12)11(16)9-5-10(13)7-14-6-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 315.24 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115683389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).