N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide

C8H9F3N4OS — CID 79503980

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H9F3N4OS/c9-8(10,11)2-1-5(16)14-7-4(6(12)17)3-13-15-7/h3H,1-2H2,(H2,12,17)(H2,13,14,15,16)
InChIKeyQWQPAFDXBNZYEX-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.32
Rot. Bonds4

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide (PubChem CID 79503980) has the molecular formula C8H9F3N4OS and a molecular weight of 266.25 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
PubChem CID79503980
Molecular FormulaC8H9F3N4OS
Molecular Weight266.25 g/mol
Exact Mass266.04
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H9F3N4OS/c9-8(10,11)2-1-5(16)14-7-4(6(12)17)3-13-15-7/h3H,1-2H2,(H2,12,17)(H2,13,14,15,16)
InChIKeyQWQPAFDXBNZYEX-UHFFFAOYSA-N
XLogP1.32
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide (CID 79503980) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide is NC(=S)c1cn[nH]c1NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide?
The InChIKey is QWQPAFDXBNZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4OS/c9-8(10,11)2-1-5(16)14-7-4(6(12)17)3-13-15-7/h3H,1-2H2,(H2,12,17)(H2,13,14,15,16).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide has a molecular weight of 266.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 79503980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).