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'}

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Related Compounds

N-cyclopentyl-2-(3,4-dichlorophenoxy)-N-methylacetamide
CID 112818677
2-(4-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
CID 60747870
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]-methylamino]cyclohexyl]carbamic acid
CID 155254242
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-(4-chlorophenoxy)-N-cycloheptyl-N-methylacetamide
CID 55468954
2-(4-chlorophenoxy)-N-methyl-N-[4-(methylamino)cyclohexyl]acetamide
CID 79117952
2-(3-bromophenoxy)-N-cyclopropyl-N-methylacetamide
CID 61488607
N-cyclopropyl-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 60749452
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 61488783
2-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxy]-N-cyclopropyl-N-methylacetamide
CID 63095489
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327

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).