N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide

C12H13F3N2O2S — CID 43105337

IUPACN-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(OCC(F)(F)F)C(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-7(19-6-12(13,14)15)11(18)17-9-5-3-2-4-8(9)10(16)20/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18)
InChIKeyKYVKEJPFGYGQPR-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.23
Rot. Bonds5

About N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide

N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 43105337) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID43105337
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(OCC(F)(F)F)C(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-7(19-6-12(13,14)15)11(18)17-9-5-3-2-4-8(9)10(16)20/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18)
InChIKeyKYVKEJPFGYGQPR-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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-butoxy-N-(2-carbamothioylphenyl)propanamide
CID 43267700
N-(2-carbamothioylphenyl)-2-[(2-methylpropan-2-yl)oxy]propanamide
CID 43128232
N-(2-carbamothioylphenyl)-2-(2-methylpentoxy)propanamide
CID 103283846
ethyl 5-phenyl-2-[[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]benzoate
CID 52503176
N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24705607
4-[2-(2,2,2-trifluoroethoxy)propanoylamino]benzamide
CID 42960594
2-methoxy-N-[2-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 112685720
N-(2-amino-5-chlorophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 16794251
N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 78873840
[(2S)-1-(2-carbamoylanilino)-1-oxopropan-2-yl] acetate
CID 11075874
N-[4-(aminomethyl)phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 16789668
2-[[(2R)-2-phenoxypropanoyl]amino]benzamide
CID 1336329

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide (CID 43105337) is N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide is CC(OCC(F)(F)F)C(=O)Nc1ccccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is KYVKEJPFGYGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-7(19-6-12(13,14)15)11(18)17-9-5-3-2-4-8(9)10(16)20/h2-5,7H,6H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 306.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 43105337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).