ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate

C12H14ClNO3S — CID 113277353

IUPACethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
SMILESCCOC(=O)C(C)Oc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClNO3S/c1-3-16-12(15)7(2)17-10-6-8(13)4-5-9(10)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18)
InChIKeyBZHYCPOEZNOFFJ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate

ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate (PubChem CID 113277353) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
PubChem CID113277353
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
SMILESCCOC(=O)C(C)Oc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClNO3S/c1-3-16-12(15)7(2)17-10-6-8(13)4-5-9(10)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18)
InChIKeyBZHYCPOEZNOFFJ-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.30
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

2-(2-carbamothioyl-5-chlorophenoxy)butanamide
CID 113277371
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
CID 114323209
4-chloro-2-ethoxybenzamide
CID 126998915
5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide
CID 103488271
ethyl 2-(2-acetyl-5-methoxyphenoxy)propanoate
CID 15267098
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
ethyl 2-(2,4-dichloro-3-methylphenoxy)propanoate
CID 14721691
2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43141884
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate?
The IUPAC name of ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate (CID 113277353) is ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate is CCOC(=O)C(C)Oc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate?
The InChIKey is BZHYCPOEZNOFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-3-16-12(15)7(2)17-10-6-8(13)4-5-9(10)11(14)18/h4-7H,3H2,1-2H3,(H2,14,18).
What are the key properties of ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate?
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate has a molecular weight of 287.77 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate is sourced from PubChem (CID 113277353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).