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

C7H7F3N4OS — CID 79504531

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CC(F)(F)F
InChIInChI=1S/C7H7F3N4OS/c8-7(9,10)1-4(15)13-6-3(5(11)16)2-12-14-6/h2H,1H2,(H2,11,16)(H2,12,13,14,15)
InChIKeyFQBDVDYDAKSBDU-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.93
Rot. Bonds3

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide (PubChem CID 79504531) has the molecular formula C7H7F3N4OS and a molecular weight of 252.22 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
PubChem CID79504531
Molecular FormulaC7H7F3N4OS
Molecular Weight252.22 g/mol
Exact Mass252.03
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CC(F)(F)F
InChIInChI=1S/C7H7F3N4OS/c8-7(9,10)1-4(15)13-6-3(5(11)16)2-12-14-6/h2H,1H2,(H2,11,16)(H2,12,13,14,15)
InChIKeyFQBDVDYDAKSBDU-UHFFFAOYSA-N
XLogP0.93
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.93
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)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide (CID 79504531) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide is NC(=S)c1cn[nH]c1NC(=O)CC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide?
The InChIKey is FQBDVDYDAKSBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4OS/c8-7(9,10)1-4(15)13-6-3(5(11)16)2-12-14-6/h2H,1H2,(H2,11,16)(H2,12,13,14,15).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide has a molecular weight of 252.22 g/mol, XLogP of 0.93, 3 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)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 79504531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).