2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid

C11H13NO4S — CID 55133621

IUPAC2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
SMILESCOc1cc(C(N)=S)ccc1OC(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-6(11(13)14)16-8-4-3-7(10(12)17)5-9(8)15-2/h3-6H,1-2H3,(H2,12,17)(H,13,14)
InChIKeyIHKHQMLFVKEOSF-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.18
Rot. Bonds5

About 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid

2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid (PubChem CID 55133621) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
PubChem CID55133621
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
SMILESCOc1cc(C(N)=S)ccc1OC(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-6(11(13)14)16-8-4-3-7(10(12)17)5-9(8)15-2/h3-6H,1-2H3,(H2,12,17)(H,13,14)
InChIKeyIHKHQMLFVKEOSF-UHFFFAOYSA-N
XLogP1.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.18
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

2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
CID 83041877
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
3-amino-4-methoxybenzenecarbothioamide
CID 91875277
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
3-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxybenzoate
CID 2237504
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 46307410
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid?
The IUPAC name of 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid (CID 55133621) is 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid.
What is the SMILES notation for 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid?
The canonical SMILES for 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid is COc1cc(C(N)=S)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid?
The InChIKey is IHKHQMLFVKEOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-6(11(13)14)16-8-4-3-7(10(12)17)5-9(8)15-2/h3-6H,1-2H3,(H2,12,17)(H,13,14).
What are the key properties of 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid?
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 55133621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).