2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide

C12H22N2O3S — CID 81168499

IUPAC2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide
SMILESNCC1(CC(=O)NC2CCCS(=O)(=O)C2)CCC1
InChIInChI=1S/C12H22N2O3S/c13-9-12(4-2-5-12)7-11(15)14-10-3-1-6-18(16,17)8-10/h10H,1-9,13H2,(H,14,15)
InChIKeyWTHTWPHPRQREEP-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.20
Rot. Bonds4

About 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide

2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide (PubChem CID 81168499) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide
PubChem CID81168499
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide
SMILESNCC1(CC(=O)NC2CCCS(=O)(=O)C2)CCC1
InChIInChI=1S/C12H22N2O3S/c13-9-12(4-2-5-12)7-11(15)14-10-3-1-6-18(16,17)8-10/h10H,1-9,13H2,(H,14,15)
InChIKeyWTHTWPHPRQREEP-UHFFFAOYSA-N
XLogP0.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 104677414
2-[1-(aminomethyl)cyclohexyl]-N-cyclohexylacetamide
CID 104677352
1-(aminomethyl)-N-(1,1-dioxothian-3-yl)cyclopentane-1-carboxamide
CID 63921726
N-(4-aminocyclohexyl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104678121
2-[1-(aminomethyl)cyclohexyl]-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 104677721
2-[1-(aminomethyl)cyclohexyl]-N-(1-cyclopropylpyrrolidin-3-yl)acetamide
CID 104678068
2-[1-(aminomethyl)cyclobutyl]-N-(4-methylsulfanylcyclohexyl)acetamide
CID 114123049
2-[1-(aminomethyl)cyclohexyl]-N-(1-ethylpiperidin-3-yl)acetamide
CID 104677930
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
2-[1-(aminomethyl)cyclobutyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 81172967
N-(1,1-dioxothiolan-3-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240476

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide (CID 81168499) is 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide is NCC1(CC(=O)NC2CCCS(=O)(=O)C2)CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide?
The InChIKey is WTHTWPHPRQREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-9-12(4-2-5-12)7-11(15)14-10-3-1-6-18(16,17)8-10/h10H,1-9,13H2,(H,14,15).
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide?
2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide has a molecular weight of 274.39 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide is sourced from PubChem (CID 81168499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).