[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid

C9H12N2O2S — CID 143055389

IUPAC[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid
SMILESNCCc1ccc(O)c(NC(=O)S)c1
InChIInChI=1S/C9H12N2O2S/c10-4-3-6-1-2-8(12)7(5-6)11-9(13)14/h1-2,5,12H,3-4,10H2,(H2,11,13,14)
InChIKeyUIWFLTOAXWMHNO-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.36
Rot. Bonds3

About [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid

[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid (PubChem CID 143055389) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid
PubChem CID143055389
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid
SMILESNCCc1ccc(O)c(NC(=O)S)c1
InChIInChI=1S/C9H12N2O2S/c10-4-3-6-1-2-8(12)7(5-6)11-9(13)14/h1-2,5,12H,3-4,10H2,(H2,11,13,14)
InChIKeyUIWFLTOAXWMHNO-UHFFFAOYSA-N
XLogP1.36
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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N-[5-(2-aminoethyl)-2-hydroxyphenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxamide
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[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid?
The IUPAC name of [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid (CID 143055389) is [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid.
What is the SMILES notation for [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid?
The canonical SMILES for [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid is NCCc1ccc(O)c(NC(=O)S)c1.
What is the InChIKey of [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid?
The InChIKey is UIWFLTOAXWMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-4-3-6-1-2-8(12)7(5-6)11-9(13)14/h1-2,5,12H,3-4,10H2,(H2,11,13,14).
What are the key properties of [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid?
[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid has a molecular weight of 212.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid is sourced from PubChem (CID 143055389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).