(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone

C13H17BrN2OS — CID 114011365

IUPAC(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCSCC1C
InChIInChI=1S/C13H17BrN2OS/c1-8-7-18-4-3-16(8)13(17)11-5-10(14)6-12(15)9(11)2/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyDRAYAHWHIUWFGI-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.92
Rot. Bonds1

About (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 114011365) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
PubChem CID114011365
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCSCC1C
InChIInChI=1S/C13H17BrN2OS/c1-8-7-18-4-3-16(8)13(17)11-5-10(14)6-12(15)9(11)2/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyDRAYAHWHIUWFGI-UHFFFAOYSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107872673
(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 114011408
(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713
(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107030386
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
CID 114199819
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone (CID 114011365) is (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)N1CCSCC1C.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is DRAYAHWHIUWFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8-7-18-4-3-16(8)13(17)11-5-10(14)6-12(15)9(11)2/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 329.26 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 114011365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).