ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate

C13H17NO4S — CID 171897396

IUPACethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-11(16)7-10(15)12(17)8-4-3-5-9(6-8)13(14)19/h3-6,10,12,15,17H,2,7H2,1H3,(H2,14,19)
InChIKeyOUXROKAFAKINEG-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.67
Rot. Bonds6

About ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897396) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
PubChem CID171897396
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-11(16)7-10(15)12(17)8-4-3-5-9(6-8)13(14)19/h3-6,10,12,15,17H,2,7H2,1H3,(H2,14,19)
InChIKeyOUXROKAFAKINEG-UHFFFAOYSA-N
XLogP0.67
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830072
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate (CID 171897396) is ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cccc(C(N)=S)c1.
What is the InChIKey of ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is OUXROKAFAKINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-11(16)7-10(15)12(17)8-4-3-5-9(6-8)13(14)19/h3-6,10,12,15,17H,2,7H2,1H3,(H2,14,19).
What are the key properties of ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 283.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).