4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione

C9H16N2O2S — CID 104571018

IUPAC4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione
SMILESCC(C)C(CN)N1C(=O)CSCC1=O
InChIInChI=1S/C9H16N2O2S/c1-6(2)7(3-10)11-8(12)4-14-5-9(11)13/h6-7H,3-5,10H2,1-2H3
InChIKeyRXVRIJRKLGFIIQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.07
Rot. Bonds3

About 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione

4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione (PubChem CID 104571018) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione
PubChem CID104571018
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione
SMILESCC(C)C(CN)N1C(=O)CSCC1=O
InChIInChI=1S/C9H16N2O2S/c1-6(2)7(3-10)11-8(12)4-14-5-9(11)13/h6-7H,3-5,10H2,1-2H3
InChIKeyRXVRIJRKLGFIIQ-UHFFFAOYSA-N
XLogP0.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-amino-3-methylbutan-2-yl)-3-methylpyrrolidine-2,5-dione
CID 65191994
4-[(2R)-1-hydroxypropan-2-yl]thiomorpholine-3,5-dione
CID 104570938
1-(1-amino-3-methylbutan-2-yl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 65191993
2-(1-amino-3-methylbutan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980108
4-(1-aminopropan-2-yl)-5,6-dimethyl-1,4-thiazin-3-one
CID 82506166
3-(3,5-dioxothiomorpholin-4-yl)butanenitrile
CID 104570637
3-(1-aminopropan-2-yl)-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86262726
4-(1-aminopropan-2-yl)-6-ethyl-5-methyl-1,4-thiazin-3-one
CID 82508975
5-(aminomethyl)-1-(1-amino-3-methylbutan-2-yl)-3H-indol-2-one
CID 115138116
4-(2-aminoethyl)thiomorpholine-3,5-dione
CID 104570964
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
(2S)-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 51624584

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione (CID 104571018) is 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione is CC(C)C(CN)N1C(=O)CSCC1=O.
What is the InChIKey of 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione?
The InChIKey is RXVRIJRKLGFIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6(2)7(3-10)11-8(12)4-14-5-9(11)13/h6-7H,3-5,10H2,1-2H3.
What are the key properties of 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione?
4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione has a molecular weight of 216.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione is sourced from PubChem (CID 104571018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).