N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide

C13H17FN2O2S — CID 62716666

IUPACN-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-6-18-7-5-12(17)16-9-3-4-11(14)10(8-9)13(15)19/h3-4,8H,2,5-7H2,1H3,(H2,15,19)(H,16,17)
InChIKeyMWAXGYGUXIGNJB-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds7

About N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide

N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide (PubChem CID 62716666) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
PubChem CID62716666
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-6-18-7-5-12(17)16-9-3-4-11(14)10(8-9)13(15)19/h3-4,8H,2,5-7H2,1H3,(H2,15,19)(H,16,17)
InChIKeyMWAXGYGUXIGNJB-UHFFFAOYSA-N
XLogP2.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
N-(3-amino-4-ethylphenyl)-3-propoxypropanamide
CID 62688579
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
N-(3-amino-4-fluorophenyl)-3-hexoxypropanamide
CID 28995626
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
N-(3-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560204
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
N-(3-carbamothioyl-4-fluorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80722310
N-(4-methyl-3-sulfamoylphenyl)-3-propoxypropanamide
CID 62716850
5-(4-aminobutanoylamino)-2-fluorobenzamide
CID 43706573
N-(3-carbamothioylphenyl)-4-propoxybutanamide
CID 43248092

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide (CID 62716666) is N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide is CCCOCCC(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide?
The InChIKey is MWAXGYGUXIGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-2-6-18-7-5-12(17)16-9-3-4-11(14)10(8-9)13(15)19/h3-4,8H,2,5-7H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide?
N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide has a molecular weight of 284.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide is sourced from PubChem (CID 62716666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).