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

C12H13F3N2OS — CID 112556231

IUPACN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-6(2)11(18)17-9-4-3-7(12(13,14)15)5-8(9)10(16)19/h3-6H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyLMXUNAXPXIFMGX-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.93
Rot. Bonds3

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

N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 112556231) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID112556231
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC NameN-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-6(2)11(18)17-9-4-3-7(12(13,14)15)5-8(9)10(16)19/h3-6H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyLMXUNAXPXIFMGX-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
CID 107939065
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 115911377
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 112556231) is N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is LMXUNAXPXIFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-6(2)11(18)17-9-4-3-7(12(13,14)15)5-8(9)10(16)19/h3-6H,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 290.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 112556231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).