2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide

C11H22N2O3S — CID 78823697

IUPAC2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
SMILESCCCCN(CC(=O)NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-6-13(8-11(14)12-2)10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyAFOIPPWGYBPSJQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.02
Rot. Bonds6

About 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide (PubChem CID 78823697) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
PubChem CID78823697
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
SMILESCCCCN(CC(=O)NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-6-13(8-11(14)12-2)10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyAFOIPPWGYBPSJQ-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide?
The IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide (CID 78823697) is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide.
What is the SMILES notation for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide?
The canonical SMILES for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide is CCCCN(CC(=O)NC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide?
The InChIKey is AFOIPPWGYBPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-4-6-13(8-11(14)12-2)10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14).
What are the key properties of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide?
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide has a molecular weight of 262.37 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide is sourced from PubChem (CID 78823697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).