2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide

C13H17FN2O2S — CID 107665931

IUPAC2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-3-16(4-2)12(17)8-18-11-6-5-9(13(15)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H2,15,19)
InChIKeyOLBYFKNHYFCBQN-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.71
Rot. Bonds6

About 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide

2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide (PubChem CID 107665931) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
PubChem CID107665931
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-3-16(4-2)12(17)8-18-11-6-5-9(13(15)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H2,15,19)
InChIKeyOLBYFKNHYFCBQN-UHFFFAOYSA-N
XLogP1.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.71
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

2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
2-[2-(2-aminoethyl)-4-fluorophenoxy]-N,N-diethylacetamide
CID 107700208
2-[2-(aminomethyl)-4-chlorophenoxy]-N,N-diethylacetamide
CID 43141794
2-(4-carbamothioylphenoxy)-N-ethyl-N-propylacetamide
CID 43268912
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide?
The IUPAC name of 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide (CID 107665931) is 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C(N)=S)cc1F.
What is the InChIKey of 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide?
The InChIKey is OLBYFKNHYFCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-16(4-2)12(17)8-18-11-6-5-9(13(15)19)7-10(11)14/h5-7H,3-4,8H2,1-2H3,(H2,15,19).
What are the key properties of 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide?
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide has a molecular weight of 284.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide is sourced from PubChem (CID 107665931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).