methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate

C12H14N2O4S — CID 24690991

IUPACmethyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H14N2O4S/c1-17-11(16)6-14-10(15)7-18-9-4-2-8(3-5-9)12(13)19/h2-5H,6-7H2,1H3,(H2,13,19)(H,14,15)
InChIKeyGODQGPZRLPGNHM-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.01
Rot. Bonds6

About methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate

methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate (PubChem CID 24690991) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
PubChem CID24690991
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H14N2O4S/c1-17-11(16)6-14-10(15)7-18-9-4-2-8(3-5-9)12(13)19/h2-5H,6-7H2,1H3,(H2,13,19)(H,14,15)
InChIKeyGODQGPZRLPGNHM-UHFFFAOYSA-N
XLogP-0.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.01
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

2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]acetate
CID 47102294
methyl 2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]acetate
CID 3935127
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2406119
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
CID 106345607
2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
N-(2-amino-2-sulfanylideneethyl)-2-phenoxyacetamide
CID 61126897
ethyl 2-[[2-(4-aminophenoxy)acetyl]amino]acetate
CID 61102333
2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80743214
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
methyl 2-[[4-[[2-(4-ethoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 46637026

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate (CID 24690991) is methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate is COC(=O)CNC(=O)COc1ccc(C(N)=S)cc1.
What is the InChIKey of methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate?
The InChIKey is GODQGPZRLPGNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-17-11(16)6-14-10(15)7-18-9-4-2-8(3-5-9)12(13)19/h2-5H,6-7H2,1H3,(H2,13,19)(H,14,15).
What are the key properties of methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate?
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate has a molecular weight of 282.32 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate is sourced from PubChem (CID 24690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).