N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide

C13H15F3N2O2S — CID 107939065

IUPACN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C13H15F3N2O2S/c1-2-5-20-7-11(19)18-10-4-3-8(13(14,15)16)6-9(10)12(17)21/h3-4,6H,2,5,7H2,1H3,(H2,17,21)(H,18,19)
InChIKeyLKBSJSDHRBRUBP-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.70
Rot. Bonds6

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

N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide (PubChem CID 107939065) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
PubChem CID107939065
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C13H15F3N2O2S/c1-2-5-20-7-11(19)18-10-4-3-8(13(14,15)16)6-9(10)12(17)21/h3-4,6H,2,5,7H2,1H3,(H2,17,21)(H,18,19)
InChIKeyLKBSJSDHRBRUBP-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.70
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-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
N-(2-carbamothioylphenyl)-2-(2-propoxyethoxy)acetamide
CID 63685097
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-cyclopropylethoxy)acetamide
CID 106199882
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
CID 103275037
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
N-(2-carbamothioylphenyl)-2-(3-methylbutoxy)acetamide
CID 24707112

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide?
The IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide (CID 107939065) is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide.
What is the SMILES notation for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide?
The canonical SMILES for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide is CCCOCC(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide?
The InChIKey is LKBSJSDHRBRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-2-5-20-7-11(19)18-10-4-3-8(13(14,15)16)6-9(10)12(17)21/h3-4,6H,2,5,7H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide?
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide has a molecular weight of 320.34 g/mol, XLogP of 2.70, 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-(trifluoromethyl)phenyl]-2-propoxyacetamide is sourced from PubChem (CID 107939065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).