N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide

C12H14F3N3S — CID 91126387

IUPACN-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
SMILESC=CC(Cn1ccc(NC=S)n1)=C(CC)C(F)(F)F
InChIInChI=1S/C12H14F3N3S/c1-3-9(10(4-2)12(13,14)15)7-18-6-5-11(17-18)16-8-19/h3,5-6,8H,1,4,7H2,2H3,(H,16,17,19)
InChIKeyWSSZPRUPKNBJIW-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.71
Rot. Bonds6

About N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide

N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide (PubChem CID 91126387) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
PubChem CID91126387
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
SMILESC=CC(Cn1ccc(NC=S)n1)=C(CC)C(F)(F)F
InChIInChI=1S/C12H14F3N3S/c1-3-9(10(4-2)12(13,14)15)7-18-6-5-11(17-18)16-8-19/h3,5-6,8H,1,4,7H2,2H3,(H,16,17,19)
InChIKeyWSSZPRUPKNBJIW-UHFFFAOYSA-N
XLogP3.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
CID 90864428
N-[1-[2-(1-chloroethenyl)-3-fluoro-4-methylpenta-2,4-dienyl]pyrazol-3-yl]methanethioamide
CID 91202199
N-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 130723896
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 143518768
N-methyl-1-(3,3,3-trifluoropropyl)pyrazol-3-amine
CID 166822349

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide?
The IUPAC name of N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide (CID 91126387) is N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide.
What is the SMILES notation for N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide?
The canonical SMILES for N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide is C=CC(Cn1ccc(NC=S)n1)=C(CC)C(F)(F)F.
What is the InChIKey of N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide?
The InChIKey is WSSZPRUPKNBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-3-9(10(4-2)12(13,14)15)7-18-6-5-11(17-18)16-8-19/h3,5-6,8H,1,4,7H2,2H3,(H,16,17,19).
What are the key properties of N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide?
N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide has a molecular weight of 289.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide is sourced from PubChem (CID 91126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).