N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H12F4N2O2S — CID 103208479

IUPACN-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-7-1-2-9(8(5-7)11(17)21)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyNAEAFHDJAQZQJY-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.37
Rot. Bonds6

About N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208479) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208479
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-7-1-2-9(8(5-7)11(17)21)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyNAEAFHDJAQZQJY-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.37
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-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
CID 82015332
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107789933
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205646
N-(2-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560276
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
CID 107939065
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208479) is N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)c1cc(F)ccc1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is NAEAFHDJAQZQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c13-7-1-2-9(8(5-7)11(17)21)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 324.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).