1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide

C10H10N2O2S — CID 102440893

IUPAC1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide
SMILESCNC(=S)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C10H10N2O2S/c1-11-10(15)12-8(13)6-4-2-3-5-7(6)9(12)14/h2-5,8,13H,1H3,(H,11,15)
InChIKeyVVJYZERYMLFPOS-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.64
Rot. Bonds

About 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide

1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide (PubChem CID 102440893) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide.

Molecular Properties

Compound Name1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide
PubChem CID102440893
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide
SMILESCNC(=S)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C10H10N2O2S/c1-11-10(15)12-8(13)6-4-2-3-5-7(6)9(12)14/h2-5,8,13H,1H3,(H,11,15)
InChIKeyVVJYZERYMLFPOS-UHFFFAOYSA-N
XLogP0.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-2-propanoyl-3H-isoindol-1-one
CID 102270408
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 4616003
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
(1-hydroxy-3-oxo-1H-isoindol-2-yl) sulfite
CID 154525774
1-(6-hydroxy-6H-phenanthridin-5-yl)ethanone
CID 14452374
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
2-(2,3-dimethylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 141210941

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide?
The IUPAC name of 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide (CID 102440893) is 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide.
What is the SMILES notation for 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide?
The canonical SMILES for 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide is CNC(=S)N1C(=O)c2ccccc2C1O.
What is the InChIKey of 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide?
The InChIKey is VVJYZERYMLFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-11-10(15)12-8(13)6-4-2-3-5-7(6)9(12)14/h2-5,8,13H,1H3,(H,11,15).
What are the key properties of 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide?
1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide has a molecular weight of 222.27 g/mol, XLogP of 0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-methyl-3-oxo-1H-isoindole-2-carbothioamide is sourced from PubChem (CID 102440893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).