methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate

C13H13F3N2O3S — CID 17197808

IUPACmethyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-21-11(20)6-5-10(19)18-12(22)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,19,22)
InChIKeyKOPOXIDIHUBBKB-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.47
Rot. Bonds4

About methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate

methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate (PubChem CID 17197808) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
PubChem CID17197808
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Namemethyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-21-11(20)6-5-10(19)18-12(22)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,19,22)
InChIKeyKOPOXIDIHUBBKB-UHFFFAOYSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 139070486

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate (CID 17197808) is methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate is COC(=O)CCC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is KOPOXIDIHUBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-21-11(20)6-5-10(19)18-12(22)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,19,22).
What are the key properties of methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate?
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 334.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17197808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).