ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate

C13H17NO3S — CID 65470204

IUPACethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C(N)=S)cc1C
InChIInChI=1S/C13H17NO3S/c1-4-16-11(15)7-17-12-8(2)5-10(13(14)18)6-9(12)3/h5-6H,4,7H2,1-3H3,(H2,14,18)
InChIKeyFABXNXXECGQZJE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate

ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate (PubChem CID 65470204) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
PubChem CID65470204
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C(N)=S)cc1C
InChIInChI=1S/C13H17NO3S/c1-4-16-11(15)7-17-12-8(2)5-10(13(14)18)6-9(12)3/h5-6H,4,7H2,1-3H3,(H2,14,18)
InChIKeyFABXNXXECGQZJE-UHFFFAOYSA-N
XLogP1.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.88
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

ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
CID 65453910
2-(4-carbamothioyl-2,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 65471730
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate (CID 65470204) is ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate is CCOC(=O)COc1c(C)cc(C(N)=S)cc1C.
What is the InChIKey of ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate?
The InChIKey is FABXNXXECGQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-16-11(15)7-17-12-8(2)5-10(13(14)18)6-9(12)3/h5-6H,4,7H2,1-3H3,(H2,14,18).
What are the key properties of ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate?
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate has a molecular weight of 267.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 65470204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).