ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate

C11H18N2O3S — CID 80590232

IUPACethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H18N2O3S/c1-3-16-8(14)6-13-10(15)11(9(12)17)4-7(2)5-11/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyRCVVEMOZQSJASA-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.37
Rot. Bonds5

About ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate

ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate (PubChem CID 80590232) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
PubChem CID80590232
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C11H18N2O3S/c1-3-16-8(14)6-13-10(15)11(9(12)17)4-7(2)5-11/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyRCVVEMOZQSJASA-UHFFFAOYSA-N
XLogP0.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-3-methyl-N-(3,3,3-trifluoropropyl)cyclobutane-1-carboxamide
CID 80591455
1-carbamothioyl-3-methyl-N-(2,2,3,3-tetrafluoropropyl)cyclobutane-1-carboxamide
CID 106292820
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-carbamothioyl-3-methyl-N-(3-methylpentan-3-yl)cyclobutane-1-carboxamide
CID 106329041
N-(5-amino-5-oxopentyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 114162224
1-carbamothioyl-N-(2-ethylsulfinylethyl)-3-methylcyclobutane-1-carboxamide
CID 113494787
1-carbamothioyl-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80589978
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 80590199
1-carbamothioyl-3-methyl-N-pentan-2-ylcyclobutane-1-carboxamide
CID 80592713
1-carbamothioyl-N-(2-ethylhexyl)-3-methylcyclobutane-1-carboxamide
CID 107815240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate (CID 80590232) is ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate is CCOC(=O)CNC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate?
The InChIKey is RCVVEMOZQSJASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-16-8(14)6-13-10(15)11(9(12)17)4-7(2)5-11/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15).
What are the key properties of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate?
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate has a molecular weight of 258.34 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate is sourced from PubChem (CID 80590232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).