N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide

C12H13F3N2O2S — CID 115911387

IUPACN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-19-5-4-10(18)17-9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,18)
InChIKeyVCZDWLWFSSSPIW-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.31
Rot. Bonds5

About N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide

N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide (PubChem CID 115911387) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
PubChem CID115911387
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-19-5-4-10(18)17-9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,18)
InChIKeyVCZDWLWFSSSPIW-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.31
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

N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
CID 107939065
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
N-(2-carbamothioylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29002285
N-(2-amino-4-hydroxyphenyl)-3-methoxypropanamide
CID 107697634
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide (CID 115911387) is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The canonical SMILES for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide is COCCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The InChIKey is VCZDWLWFSSSPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-19-5-4-10(18)17-9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide has a molecular weight of 306.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide is sourced from PubChem (CID 115911387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).