N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide

C9H11F3N4OS — CID 79500377

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-16-8(5(4-14-16)7(13)18)15-6(17)2-3-9(10,11)12/h4H,2-3H2,1H3,(H2,13,18)(H,15,17)
InChIKeyOSKXRNKVKIVSFH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.34
Rot. Bonds4

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

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide (PubChem CID 79500377) has the molecular formula C9H11F3N4OS and a molecular weight of 280.28 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
PubChem CID79500377
Molecular FormulaC9H11F3N4OS
Molecular Weight280.28 g/mol
Exact Mass280.06
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-16-8(5(4-14-16)7(13)18)15-6(17)2-3-9(10,11)12/h4H,2-3H2,1H3,(H2,13,18)(H,15,17)
InChIKeyOSKXRNKVKIVSFH-UHFFFAOYSA-N
XLogP1.34
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.34
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)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide (CID 79500377) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide is Cn1ncc(C(N)=S)c1NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
The InChIKey is OSKXRNKVKIVSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c1-16-8(5(4-14-16)7(13)18)15-6(17)2-3-9(10,11)12/h4H,2-3H2,1H3,(H2,13,18)(H,15,17).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide has a molecular weight of 280.28 g/mol, XLogP of 1.34, 4 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)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 79500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).