4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

C14H14F3N3S — CID 62488305

IUPAC4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)c1ccn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H14F3N3S/c1-8(2)12-5-6-20(19-12)9-3-4-10(13(18)21)11(7-9)14(15,16)17/h3-8H,1-2H3,(H2,18,21)
InChIKeyYYSFCHJQWSVFCY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.65
Rot. Bonds3

About 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62488305) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID62488305
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)c1ccn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H14F3N3S/c1-8(2)12-5-6-20(19-12)9-3-4-10(13(18)21)11(7-9)14(15,16)17/h3-8H,1-2H3,(H2,18,21)
InChIKeyYYSFCHJQWSVFCY-UHFFFAOYSA-N
XLogP3.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.65
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-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (CID 62488305) is 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is CC(C)c1ccn(-c2ccc(C(N)=S)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YYSFCHJQWSVFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S/c1-8(2)12-5-6-20(19-12)9-3-4-10(13(18)21)11(7-9)14(15,16)17/h3-8H,1-2H3,(H2,18,21).
What are the key properties of 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 313.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62488305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).