4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

C17H11BrF3N3S — CID 71727435

IUPAC4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H11BrF3N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)
InChIKeyWDNPSNKOLYFIGV-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.95
Rot. Bonds3

About 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727435) has the molecular formula C17H11BrF3N3S and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727435
Molecular FormulaC17H11BrF3N3S
Molecular Weight426.26 g/mol
Exact Mass424.98
IUPAC Name4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H11BrF3N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)
InChIKeyWDNPSNKOLYFIGV-UHFFFAOYSA-N
XLogP4.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
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 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727435) is 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is WDNPSNKOLYFIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25).
What are the key properties of 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 426.26 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).