N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide

C12H22N2O3S — CID 119744668

IUPACN-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)CNC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c1-4-6-14(12(15)10(2)8-13-3)11-5-7-18(16,17)9-11/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyDHWQMIBTNNFYJO-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.04
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide

N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide (PubChem CID 119744668) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
PubChem CID119744668
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)CNC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c1-4-6-14(12(15)10(2)8-13-3)11-5-7-18(16,17)9-11/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyDHWQMIBTNNFYJO-UHFFFAOYSA-N
XLogP0.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
(3S)-1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70659127
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975420
1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
CID 75393775
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 62727218
(2S,5R)-5-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyloxolane-2-carboxamide
CID 120789394
cis-(1R,3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 124860037
cis-(1R,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 97022026
(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide
CID 96999212
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide (CID 119744668) is N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide is C=CCN(C(=O)C(C)CNC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide?
The InChIKey is DHWQMIBTNNFYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-6-14(12(15)10(2)8-13-3)11-5-7-18(16,17)9-11/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide?
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide has a molecular weight of 274.39 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 119744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).