N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide

C8H9F3N4OS — CID 79500044

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC(F)(F)F
InChIInChI=1S/C8H9F3N4OS/c1-15-7(4(3-13-15)6(12)17)14-5(16)2-8(9,10)11/h3H,2H2,1H3,(H2,12,17)(H,14,16)
InChIKeyBTERNJQWJULTAE-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.95
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide (PubChem CID 79500044) has the molecular formula C8H9F3N4OS and a molecular weight of 266.25 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide
PubChem CID79500044
Molecular FormulaC8H9F3N4OS
Molecular Weight266.25 g/mol
Exact Mass266.04
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC(F)(F)F
InChIInChI=1S/C8H9F3N4OS/c1-15-7(4(3-13-15)6(12)17)14-5(16)2-8(9,10)11/h3H,2H2,1H3,(H2,12,17)(H,14,16)
InChIKeyBTERNJQWJULTAE-UHFFFAOYSA-N
XLogP0.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide (CID 79500044) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide is Cn1ncc(C(N)=S)c1NC(=O)CC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide?
The InChIKey is BTERNJQWJULTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4OS/c1-15-7(4(3-13-15)6(12)17)14-5(16)2-8(9,10)11/h3H,2H2,1H3,(H2,12,17)(H,14,16).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide has a molecular weight of 266.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 79500044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).