3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one

C12H24N2OS — CID 107454599

IUPAC3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2OS/c1-9(10(2)13)11(15)14-6-5-12(3,4)16-8-7-14/h9-10H,5-8,13H2,1-4H3
InChIKeyAUWJIFKOYSNHMV-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.71
Rot. Bonds2

About 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one

3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one (PubChem CID 107454599) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
PubChem CID107454599
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2OS/c1-9(10(2)13)11(15)14-6-5-12(3,4)16-8-7-14/h9-10H,5-8,13H2,1-4H3
InChIKeyAUWJIFKOYSNHMV-UHFFFAOYSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2,2-dimethylthiomorpholin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501117
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
CID 107455059
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454532
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one (CID 107454599) is 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one is CC(N)C(C)C(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one?
The InChIKey is AUWJIFKOYSNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9(10(2)13)11(15)14-6-5-12(3,4)16-8-7-14/h9-10H,5-8,13H2,1-4H3.
What are the key properties of 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one?
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one is sourced from PubChem (CID 107454599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).