1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide

C18H18N2O3S — CID 42647188

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide
SMILESCOc1cc(Cn2ccc3ccc(C(=S)NO)cc32)cc(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-22-15-7-12(8-16(10-15)23-2)11-20-6-5-13-3-4-14(9-17(13)20)18(24)19-21/h3-10,21H,11H2,1-2H3,(H,19,24)
InChIKeyILMKKJCAONWHSO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.36
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide

1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide (PubChem CID 42647188) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide
PubChem CID42647188
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide
SMILESCOc1cc(Cn2ccc3ccc(C(=S)NO)cc32)cc(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-22-15-7-12(8-16(10-15)23-2)11-20-6-5-13-3-4-14(9-17(13)20)18(24)19-21/h3-10,21H,11H2,1-2H3,(H,19,24)
InChIKeyILMKKJCAONWHSO-UHFFFAOYSA-N
XLogP3.36
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide (CID 42647188) is 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide is COc1cc(Cn2ccc3ccc(C(=S)NO)cc32)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide?
The InChIKey is ILMKKJCAONWHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-15-7-12(8-16(10-15)23-2)11-20-6-5-13-3-4-14(9-17(13)20)18(24)19-21/h3-10,21H,11H2,1-2H3,(H,19,24).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide?
1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide has a molecular weight of 342.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-N-hydroxyindole-6-carbothioamide is sourced from PubChem (CID 42647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).