2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone

C13H24N2O2S — CID 113405955

IUPAC2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone
SMILESCC1(C)CCSCC1NCC(=O)N1CCOCC1
InChIInChI=1S/C13H24N2O2S/c1-13(2)3-8-18-10-11(13)14-9-12(16)15-4-6-17-7-5-15/h11,14H,3-10H2,1-2H3
InChIKeyZTXDCIFHELWGLT-UHFFFAOYSA-N
MW272.41 g/mol
LogP0.97
Rot. Bonds3

About 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone

2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone (PubChem CID 113405955) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone
PubChem CID113405955
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone
SMILESCC1(C)CCSCC1NCC(=O)N1CCOCC1
InChIInChI=1S/C13H24N2O2S/c1-13(2)3-8-18-10-11(13)14-9-12(16)15-4-6-17-7-5-15/h11,14H,3-10H2,1-2H3
InChIKeyZTXDCIFHELWGLT-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1-morpholin-4-ylethanone
CID 114119064
2-[[(1S,3R)-2,2-dimethyl-3-phenylcyclobutyl]amino]-1-morpholin-4-ylethanone
CID 99603384
3-[(2,2-dimethylcyclohexyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112700334
2-[(2,2-diethyloxan-4-yl)amino]-1-morpholin-4-ylethanone
CID 83033676
2-[(2,2-dimethylcyclopropyl)amino]-1-piperazin-1-ylethanone
CID 82508390
2-[(3-ethyl-2-methylcyclopentyl)amino]-1-morpholin-4-ylethanone
CID 64921969
2-[(4-ethylcyclohexyl)amino]-1-morpholin-4-ylethanone
CID 60977351
2-(1-adamantylamino)-1-morpholin-4-ylethanone
CID 28567455
2-(1-aminocyclobutyl)-1-morpholin-4-ylethanone
CID 79851869
2-(methoxyamino)-1-morpholin-4-ylethanone
CID 60702997
4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine
CID 79952644
2-[(3-methylcyclohexyl)amino]-1-morpholin-4-ylethanone
CID 43317875

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone (CID 113405955) is 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone is CC1(C)CCSCC1NCC(=O)N1CCOCC1.
What is the InChIKey of 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone?
The InChIKey is ZTXDCIFHELWGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2)3-8-18-10-11(13)14-9-12(16)15-4-6-17-7-5-15/h11,14H,3-10H2,1-2H3.
What are the key properties of 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone?
2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone has a molecular weight of 272.41 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 113405955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).