N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide

C13H17FN2O2S — CID 43609385

IUPACN-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
SMILESCCC(C)NC(=O)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-3-8(2)16-11(17)7-18-10-6-4-5-9(14)12(10)13(15)19/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyKIRLZHDGMNQPRM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.75
Rot. Bonds6

About N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide

N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide (PubChem CID 43609385) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
PubChem CID43609385
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
SMILESCCC(C)NC(=O)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-3-8(2)16-11(17)7-18-10-6-4-5-9(14)12(10)13(15)19/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyKIRLZHDGMNQPRM-UHFFFAOYSA-N
XLogP1.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)-3-fluorophenoxy]-N-butan-2-ylacetamide
CID 43609214
2-fluoro-6-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107014148
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000
2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
CID 62266227
2-[(2-bromo-3-pyridinyl)oxy]-N-butan-2-ylacetamide
CID 47473943
2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 42904332
2-(2-carbamothioyl-3-fluorophenoxy)propanamide
CID 43609505
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butan-2-ylacetamide
CID 107700699
2-(2-fluorophenoxy)-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 94623553
2-[2-(aminomethyl)-3-fluorophenoxy]-N-pentan-3-ylacetamide
CID 61486944

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide?
The IUPAC name of N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide (CID 43609385) is N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide?
The canonical SMILES for N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide is CCC(C)NC(=O)COc1cccc(F)c1C(N)=S.
What is the InChIKey of N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide?
The InChIKey is KIRLZHDGMNQPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-8(2)16-11(17)7-18-10-6-4-5-9(14)12(10)13(15)19/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide?
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide has a molecular weight of 284.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide is sourced from PubChem (CID 43609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).