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

C14H22N2O3S — CID 80589737

IUPACethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1(C(N)=S)CC(C)C1)C1CC1
InChIInChI=1S/C14H22N2O3S/c1-3-19-11(17)8-16(10-4-5-10)13(18)14(12(15)20)6-9(2)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20)
InChIKeyBCMIMMAXZUDXPT-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.24
Rot. Bonds6

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

ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate (PubChem CID 80589737) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
PubChem CID80589737
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1(C(N)=S)CC(C)C1)C1CC1
InChIInChI=1S/C14H22N2O3S/c1-3-19-11(17)8-16(10-4-5-10)13(18)14(12(15)20)6-9(2)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20)
InChIKeyBCMIMMAXZUDXPT-UHFFFAOYSA-N
XLogP1.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate (CID 80589737) is ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate is CCOC(=O)CN(C(=O)C1(C(N)=S)CC(C)C1)C1CC1.
What is the InChIKey of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate?
The InChIKey is BCMIMMAXZUDXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-19-11(17)8-16(10-4-5-10)13(18)14(12(15)20)6-9(2)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20).
What are the key properties of ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate?
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate has a molecular weight of 298.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate is sourced from PubChem (CID 80589737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).