5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C10H16F2N4OS — CID 107479845

IUPAC5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1C(N)=S
InChIInChI=1S/C10H16F2N4OS/c1-6-8(9(13)18)10(15(2)14-6)16(3-4-17)5-7(11)12/h7,17H,3-5H2,1-2H3,(H2,13,18)
InChIKeyPQIOFNGOSZXSTA-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.43
Rot. Bonds6

About 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 107479845) has the molecular formula C10H16F2N4OS and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID107479845
Molecular FormulaC10H16F2N4OS
Molecular Weight278.33 g/mol
Exact Mass278.10
IUPAC Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1C(N)=S
InChIInChI=1S/C10H16F2N4OS/c1-6-8(9(13)18)10(15(2)14-6)16(3-4-17)5-7(11)12/h7,17H,3-5H2,1-2H3,(H2,13,18)
InChIKeyPQIOFNGOSZXSTA-UHFFFAOYSA-N
XLogP0.43
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 107479845) is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N(CCO)CC(F)F)c1C(N)=S.
What is the InChIKey of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is PQIOFNGOSZXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4OS/c1-6-8(9(13)18)10(15(2)14-6)16(3-4-17)5-7(11)12/h7,17H,3-5H2,1-2H3,(H2,13,18).
What are the key properties of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 278.33 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 107479845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).