ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate

C15H21NO4S — CID 64663367

IUPACethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C(N)=S)cc1OCC
InChIInChI=1S/C15H21NO4S/c1-4-11(15(17)19-6-3)20-12-8-7-10(14(16)21)9-13(12)18-5-2/h7-9,11H,4-6H2,1-3H3,(H2,16,21)
InChIKeyMUSVUUDEGQJYQE-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.44
Rot. Bonds8

About ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate

ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate (PubChem CID 64663367) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
PubChem CID64663367
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C(N)=S)cc1OCC
InChIInChI=1S/C15H21NO4S/c1-4-11(15(17)19-6-3)20-12-8-7-10(14(16)21)9-13(12)18-5-2/h7-9,11H,4-6H2,1-3H3,(H2,16,21)
InChIKeyMUSVUUDEGQJYQE-UHFFFAOYSA-N
XLogP2.44
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
CID 83041877
4-butan-2-yloxy-3-ethoxybenzamide
CID 6457722
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623798
2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 61388239
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
ethyl 2-[5-(hydroxymethyl)-2-methoxyphenoxy]butanoate
CID 64662769
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
ethyl 3,4-diethoxybenzoate
CID 586407
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate?
The IUPAC name of ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate (CID 64663367) is ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate.
What is the SMILES notation for ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate?
The canonical SMILES for ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate is CCOC(=O)C(CC)Oc1ccc(C(N)=S)cc1OCC.
What is the InChIKey of ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate?
The InChIKey is MUSVUUDEGQJYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-11(15(17)19-6-3)20-12-8-7-10(14(16)21)9-13(12)18-5-2/h7-9,11H,4-6H2,1-3H3,(H2,16,21).
What are the key properties of ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate?
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate has a molecular weight of 311.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate is sourced from PubChem (CID 64663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).