2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide

C12H16N2O3S — CID 89128222

IUPAC2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide
SMILESCC(C)NC(=S)NC(=O)Cc1cc(O)ccc1O
InChIInChI=1S/C12H16N2O3S/c1-7(2)13-12(18)14-11(17)6-8-5-9(15)3-4-10(8)16/h3-5,7,15-16H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyXQGSIGLWUXZUJY-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.04
Rot. Bonds3

About 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide

2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide (PubChem CID 89128222) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide
PubChem CID89128222
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide
SMILESCC(C)NC(=S)NC(=O)Cc1cc(O)ccc1O
InChIInChI=1S/C12H16N2O3S/c1-7(2)13-12(18)14-11(17)6-8-5-9(15)3-4-10(8)16/h3-5,7,15-16H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyXQGSIGLWUXZUJY-UHFFFAOYSA-N
XLogP1.04
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide?
The IUPAC name of 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide (CID 89128222) is 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide?
The canonical SMILES for 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide is CC(C)NC(=S)NC(=O)Cc1cc(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide?
The InChIKey is XQGSIGLWUXZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(2)13-12(18)14-11(17)6-8-5-9(15)3-4-10(8)16/h3-5,7,15-16H,6H2,1-2H3,(H2,13,14,17,18).
What are the key properties of 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide?
2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide has a molecular weight of 268.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxyphenyl)-N-(propan-2-ylcarbamothioyl)acetamide is sourced from PubChem (CID 89128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).