S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate

C13H18N2O3S — CID 171875855

IUPACS-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILES[H]/N=C(\N)c1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(16)19-7-6-11(17)12(18)9-2-4-10(5-3-9)13(14)15/h2-5,11-12,17-18H,6-7H2,1H3,(H3,14,15)
InChIKeyXVYXQDICQBJKQH-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.03
Rot. Bonds6

About S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875855) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875855
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameS-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILES[H]/N=C(\N)c1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(16)19-7-6-11(17)12(18)9-2-4-10(5-3-9)13(14)15/h2-5,11-12,17-18H,6-7H2,1H3,(H3,14,15)
InChIKeyXVYXQDICQBJKQH-UHFFFAOYSA-N
XLogP1.03
TPSA107.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875855) is S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate is [H]/N=C(\N)c1ccc(C(O)C(O)CCSC(C)=O)cc1.
What is the InChIKey of S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is XVYXQDICQBJKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(16)19-7-6-11(17)12(18)9-2-4-10(5-3-9)13(14)15/h2-5,11-12,17-18H,6-7H2,1H3,(H3,14,15).
What are the key properties of S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 282.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).