S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C20H17F3N4O2S — CID 56576626

IUPACS-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H17F3N4O2S/c1-26(2)19(29)30-16-6-4-3-5-15(16)24-18(28)13-7-9-14(10-8-13)27-12-11-17(25-27)20(21,22)23/h3-12H,1-2H3,(H,24,28)
InChIKeyAGZALIWXOZZFNN-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.92
Rot. Bonds4

About S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576626) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576626
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC NameS-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H17F3N4O2S/c1-26(2)19(29)30-16-6-4-3-5-15(16)24-18(28)13-7-9-14(10-8-13)27-12-11-17(25-27)20(21,22)23/h3-12H,1-2H3,(H,24,28)
InChIKeyAGZALIWXOZZFNN-UHFFFAOYSA-N
XLogP4.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579674
N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide
CID 56573138
N-(2-methylsulfanylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465229
N'-(2-naphthalen-2-yloxypropanoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide
CID 60579946
S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56577038
N-(3-hydroxypropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 110904260
N-(2-methyl-1H-indol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 51125607
N-(oxan-4-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71937523
(1S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 63372117
4-tert-butyl-N-[2-[[4-(tetrazol-1-yl)benzoyl]amino]phenyl]benzamide
CID 31971288
(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 96540208
1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 66015733

Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576626) is S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is AGZALIWXOZZFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-26(2)19(29)30-16-6-4-3-5-15(16)24-18(28)13-7-9-14(10-8-13)27-12-11-17(25-27)20(21,22)23/h3-12H,1-2H3,(H,24,28).
What are the key properties of S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 434.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).