4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide

C21H23F3N4O2S — CID 43948662

IUPAC4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O2S/c1-20(2,3)14-9-7-13(8-10-14)18(30)25-12-17(29)27-28-19(31)26-16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,30)(H,27,29)(H2,26,28,31)
InChIKeyCTJZPTJVSPRYCM-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.75
Rot. Bonds4

About 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide

4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide (PubChem CID 43948662) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
PubChem CID43948662
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O2S/c1-20(2,3)14-9-7-13(8-10-14)18(30)25-12-17(29)27-28-19(31)26-16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,30)(H,27,29)(H2,26,28,31)
InChIKeyCTJZPTJVSPRYCM-UHFFFAOYSA-N
XLogP3.75
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2992727
1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 153489287
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 5214306
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide (CID 43948662) is 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide is CC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide?
The InChIKey is CTJZPTJVSPRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-20(2,3)14-9-7-13(8-10-14)18(30)25-12-17(29)27-28-19(31)26-16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,30)(H,27,29)(H2,26,28,31).
What are the key properties of 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide?
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide has a molecular weight of 452.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 43948662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).