ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate

C11H18N2O3S — CID 80589048

IUPACethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H18N2O3S/c1-3-16-8(14)7-13(2)10(15)11(9(12)17)5-4-6-11/h3-7H2,1-2H3,(H2,12,17)
InChIKeyZKDOQHNDGMVOEW-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.46
Rot. Bonds5

About ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate

ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate (PubChem CID 80589048) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate
PubChem CID80589048
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C11H18N2O3S/c1-3-16-8(14)7-13(2)10(15)11(9(12)17)5-4-6-11/h3-7H2,1-2H3,(H2,12,17)
InChIKeyZKDOQHNDGMVOEW-UHFFFAOYSA-N
XLogP0.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 80589184
1-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylcyclopentane-1-carboxamide
CID 105418040
1-carbamothioyl-N-methyl-N-[2-oxo-2-(propylamino)ethyl]cyclopentane-1-carboxamide
CID 55037771
(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
CID 10051757
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
1-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclopentane-1-carboxamide
CID 63210907
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80590057
1-[[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446609
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate (CID 80589048) is ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate?
The InChIKey is ZKDOQHNDGMVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-16-8(14)7-13(2)10(15)11(9(12)17)5-4-6-11/h3-7H2,1-2H3,(H2,12,17).
What are the key properties of ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate?
ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate has a molecular weight of 258.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate is sourced from PubChem (CID 80589048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).