ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate

C14H18N2O4S — CID 18822963

IUPACethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C14H18N2O4S/c1-3-19-11-8-6-5-7-10(11)13(18)16-14(21)15-9-12(17)20-4-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21)
InChIKeyLSNQVIPPGNFPEM-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.25
Rot. Bonds6

About ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate

ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate (PubChem CID 18822963) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate
PubChem CID18822963
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nameethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NC(=O)c1ccccc1OCC
InChIInChI=1S/C14H18N2O4S/c1-3-19-11-8-6-5-7-10(11)13(18)16-14(21)15-9-12(17)20-4-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21)
InChIKeyLSNQVIPPGNFPEM-UHFFFAOYSA-N
XLogP1.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
(2-methylphenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807817
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2547953
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
ethyl 4-[2-[2-[(2-ethoxybenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 7807752
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
N-(2-amino-2-ethylbutyl)-2-ethoxybenzamide
CID 81484030
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
2-ethoxy-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 4926717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate (CID 18822963) is ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate is CCOC(=O)CNC(=S)NC(=O)c1ccccc1OCC.
What is the InChIKey of ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate?
The InChIKey is LSNQVIPPGNFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-19-11-8-6-5-7-10(11)13(18)16-14(21)15-9-12(17)20-4-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21).
What are the key properties of ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate?
ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate has a molecular weight of 310.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate is sourced from PubChem (CID 18822963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).