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

C18H14F3N3S — CID 71727432

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H14F3N3S/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)23-24(15)14-8-6-13(7-9-14)17(22)25/h2-10H,1H3,(H2,22,25)
InChIKeyDLUIPPLWXZORGW-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.50
Rot. Bonds3

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

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727432) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727432
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H14F3N3S/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)23-24(15)14-8-6-13(7-9-14)17(22)25/h2-10H,1H3,(H2,22,25)
InChIKeyDLUIPPLWXZORGW-UHFFFAOYSA-N
XLogP4.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.50
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-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727432) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is DLUIPPLWXZORGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)23-24(15)14-8-6-13(7-9-14)17(22)25/h2-10H,1H3,(H2,22,25).
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 361.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).