5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C10H15F3N4S — CID 63756202

IUPAC5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H15F3N4S/c1-4-17(5-10(11,12)13)9-7(8(14)18)6(2)15-16(9)3/h4-5H2,1-3H3,(H2,14,18)
InChIKeyNFKHCXQRCMWSPD-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.75
Rot. Bonds4

About 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756202) has the molecular formula C10H15F3N4S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756202
Molecular FormulaC10H15F3N4S
Molecular Weight280.32 g/mol
Exact Mass280.10
IUPAC Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCN(CC(F)(F)F)c1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H15F3N4S/c1-4-17(5-10(11,12)13)9-7(8(14)18)6(2)15-16(9)3/h4-5H2,1-3H3,(H2,14,18)
InChIKeyNFKHCXQRCMWSPD-UHFFFAOYSA-N
XLogP1.75
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.75
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 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756202) is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is CCN(CC(F)(F)F)c1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is NFKHCXQRCMWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S/c1-4-17(5-10(11,12)13)9-7(8(14)18)6(2)15-16(9)3/h4-5H2,1-3H3,(H2,14,18).
What are the key properties of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 280.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).