2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide

C13H15ClN2O2S — CID 102724327

IUPAC2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C(N)=S)c(Cl)c1)C1CC1
InChIInChI=1S/C13H15ClN2O2S/c1-16(8-2-3-8)12(17)7-18-9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,2-3,7H2,1H3,(H2,15,19)
InChIKeySUZBZOIDMUCWFX-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.97
Rot. Bonds5

About 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide

2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide (PubChem CID 102724327) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
PubChem CID102724327
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C(N)=S)c(Cl)c1)C1CC1
InChIInChI=1S/C13H15ClN2O2S/c1-16(8-2-3-8)12(17)7-18-9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,2-3,7H2,1H3,(H2,15,19)
InChIKeySUZBZOIDMUCWFX-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide?
The IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide (CID 102724327) is 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide is CN(C(=O)COc1ccc(C(N)=S)c(Cl)c1)C1CC1.
What is the InChIKey of 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide?
The InChIKey is SUZBZOIDMUCWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-16(8-2-3-8)12(17)7-18-9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,2-3,7H2,1H3,(H2,15,19).
What are the key properties of 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide?
2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide has a molecular weight of 298.80 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 102724327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).