N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride

C11H23ClN2O3S — CID 119682488

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
SMILESCCCCN(C(=O)CNC)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C11H22N2O3S.ClH/c1-3-4-6-13(11(14)8-12-2)10-5-7-17(15,16)9-10;/h10,12H,3-9H2,1-2H3;1H
InChIKeyXXNRYBZZFSIRRK-UHFFFAOYSA-N
MW298.84 g/mol
LogP0.44
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride (PubChem CID 119682488) has the molecular formula C11H23ClN2O3S and a molecular weight of 298.84 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
PubChem CID119682488
Molecular FormulaC11H23ClN2O3S
Molecular Weight298.84 g/mol
Exact Mass298.11
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
SMILESCCCCN(C(=O)CNC)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C11H22N2O3S.ClH/c1-3-4-6-13(11(14)8-12-2)10-5-7-17(15,16)9-10;/h10,12H,3-9H2,1-2H3;1H
InChIKeyXXNRYBZZFSIRRK-UHFFFAOYSA-N
XLogP0.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
N-butyl-3-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60940286
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pentylamino)acetamide
CID 109003500
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-butyl-2-cyclopentylsulfonyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97027582
N-butyl-2-cyclopentylsulfonyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71894374
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride (CID 119682488) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride is CCCCN(C(=O)CNC)C1CCS(=O)(=O)C1.Cl.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride?
The InChIKey is XXNRYBZZFSIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S.ClH/c1-3-4-6-13(11(14)8-12-2)10-5-7-17(15,16)9-10;/h10,12H,3-9H2,1-2H3;1H.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride has a molecular weight of 298.84 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride is sourced from PubChem (CID 119682488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).