3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide

C13H9F5N4OS — CID 118142041

IUPAC3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H9F5N4OS/c1-5-9(13(16,17)18)21-22-10(5)19-12(24)20-11(23)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H3,19,20,21,22,23,24)
InChIKeyMNRAGHFEGSVXAM-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.14
Rot. Bonds2

About 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide

3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide (PubChem CID 118142041) has the molecular formula C13H9F5N4OS and a molecular weight of 364.30 g/mol. Its IUPAC name is 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
PubChem CID118142041
Molecular FormulaC13H9F5N4OS
Molecular Weight364.30 g/mol
Exact Mass364.04
IUPAC Name3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H9F5N4OS/c1-5-9(13(16,17)18)21-22-10(5)19-12(24)20-11(23)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H3,19,20,21,22,23,24)
InChIKeyMNRAGHFEGSVXAM-UHFFFAOYSA-N
XLogP3.14
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide (CID 118142041) is 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)n[nH]c1C(F)(F)F.
What is the InChIKey of 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The InChIKey is MNRAGHFEGSVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N4OS/c1-5-9(13(16,17)18)21-22-10(5)19-12(24)20-11(23)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H3,19,20,21,22,23,24).
What are the key properties of 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide has a molecular weight of 364.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 118142041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).