(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

C14H20N2OS — CID 113396208

IUPAC(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CC(C)SC(C)C2)c1
InChIInChI=1S/C14H20N2OS/c1-9-4-12(6-13(15)5-9)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8,15H2,1-3H3
InChIKeyIPZAYWLHCHYMJZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.54
Rot. Bonds1

About (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (PubChem CID 113396208) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
PubChem CID113396208
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CC(C)SC(C)C2)c1
InChIInChI=1S/C14H20N2OS/c1-9-4-12(6-13(15)5-9)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8,15H2,1-3H3
InChIKeyIPZAYWLHCHYMJZ-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.54
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

(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113349768
(3,5-diaminophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209954
(3-bromo-5-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103827047
(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210595
(3-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 113396247
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 81002489
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (CID 113396208) is (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is Cc1cc(N)cc(C(=O)N2CC(C)SC(C)C2)c1.
What is the InChIKey of (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is IPZAYWLHCHYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9-4-12(6-13(15)5-9)14(17)16-7-10(2)18-11(3)8-16/h4-6,10-11H,7-8,15H2,1-3H3.
What are the key properties of (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 113396208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).