2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one

C10H18N2OS — CID 130647497

IUPAC2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
SMILESCNC(C)(C)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H18N2OS/c1-10(2,11-3)9(13)12-5-8-4-7(12)6-14-8/h7-8,11H,4-6H2,1-3H3
InChIKeyQKZBQNIIXZMMPP-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.70
Rot. Bonds2

About 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one

2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one (PubChem CID 130647497) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
PubChem CID130647497
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
SMILESCNC(C)(C)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H18N2OS/c1-10(2,11-3)9(13)12-5-8-4-7(12)6-14-8/h7-8,11H,4-6H2,1-3H3
InChIKeyQKZBQNIIXZMMPP-UHFFFAOYSA-N
XLogP0.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
4-hydroxy-1-[2-methyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 62846717
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
CID 127001286
methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
CID 131233386

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The IUPAC name of 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one (CID 130647497) is 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one is CNC(C)(C)C(=O)N1CC2CC1CS2.
What is the InChIKey of 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The InChIKey is QKZBQNIIXZMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-10(2,11-3)9(13)12-5-8-4-7(12)6-14-8/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one has a molecular weight of 214.33 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one is sourced from PubChem (CID 130647497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).