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

C18H14F3N3OS — CID 71727532

IUPAC4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H14F3N3OS/c1-25-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-24(15)13-6-2-12(3-7-13)17(22)26/h2-10H,1H3,(H2,22,26)
InChIKeyAFARHEIZDYGPLQ-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.20
Rot. Bonds4

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

4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727532) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727532
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C18H14F3N3OS/c1-25-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-24(15)13-6-2-12(3-7-13)17(22)26/h2-10H,1H3,(H2,22,26)
InChIKeyAFARHEIZDYGPLQ-UHFFFAOYSA-N
XLogP4.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.20
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-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727532) is 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is AFARHEIZDYGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-25-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-24(15)13-6-2-12(3-7-13)17(22)26/h2-10H,1H3,(H2,22,26).
What are the key properties of 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 377.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).