3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid

C14H19NO4S — CID 79623798

IUPAC3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(N)=S)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-4-18-11-7-9(12(15)20)5-6-10(11)19-8-14(2,3)13(16)17/h5-7H,4,8H2,1-3H3,(H2,15,20)(H,16,17)
InChIKeyZTGHXJZTOVORSG-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.21
Rot. Bonds7

About 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid

3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79623798) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79623798
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(N)=S)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-4-18-11-7-9(12(15)20)5-6-10(11)19-8-14(2,3)13(16)17/h5-7H,4,8H2,1-3H3,(H2,15,20)(H,16,17)
InChIKeyZTGHXJZTOVORSG-UHFFFAOYSA-N
XLogP2.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.21
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

3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 61388239
2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(cyclopropylmethyl)acetamide
CID 61388197
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
bis(3,4-diethoxyphenyl)methanone
CID 135325793
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid (CID 79623798) is 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid is CCOc1cc(C(N)=S)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is ZTGHXJZTOVORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-18-11-7-9(12(15)20)5-6-10(11)19-8-14(2,3)13(16)17/h5-7H,4,8H2,1-3H3,(H2,15,20)(H,16,17).
What are the key properties of 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid?
3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).