4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

C15H10F3N3S2 — CID 71727534

IUPAC4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)13-8-11(12-2-1-7-23-12)21(20-13)10-5-3-9(4-6-10)14(19)22/h1-8H,(H2,19,22)
InChIKeyMLKHJQGUYTVEGG-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.25
Rot. Bonds3

About 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727534) has the molecular formula C15H10F3N3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727534
Molecular FormulaC15H10F3N3S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)13-8-11(12-2-1-7-23-12)21(20-13)10-5-3-9(4-6-10)14(19)22/h1-8H,(H2,19,22)
InChIKeyMLKHJQGUYTVEGG-UHFFFAOYSA-N
XLogP4.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727534) is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is MLKHJQGUYTVEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S2/c16-15(17,18)13-8-11(12-2-1-7-23-12)21(20-13)10-5-3-9(4-6-10)14(19)22/h1-8H,(H2,19,22).
What are the key properties of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 353.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).