N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide

C17H18N2O2S — CID 798461

IUPACN-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-11-8-12(2)16(21)14(9-11)18-17(22)19-15(20)10-13-6-4-3-5-7-13/h3-9,21H,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyFZRMCIRAEKFIGO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.06
Rot. Bonds3

About N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide

N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 798461) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide
PubChem CID798461
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-11-8-12(2)16(21)14(9-11)18-17(22)19-15(20)10-13-6-4-3-5-7-13/h3-9,21H,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyFZRMCIRAEKFIGO-UHFFFAOYSA-N
XLogP3.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide (CID 798461) is N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide is Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is FZRMCIRAEKFIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-8-12(2)16(21)14(9-11)18-17(22)19-15(20)10-13-6-4-3-5-7-13/h3-9,21H,10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide?
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 314.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 798461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).