N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H11F3N4O2S — CID 103208462

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-2-1-6(17)15-8-5(7(13)19)3-14-16-8/h3H,1-2,4H2,(H2,13,19)(H2,14,15,16,17)
InChIKeyBMMSBYUDWNGUFQ-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.95
Rot. Bonds6

About N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208462) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208462
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-2-1-6(17)15-8-5(7(13)19)3-14-16-8/h3H,1-2,4H2,(H2,13,19)(H2,14,15,16,17)
InChIKeyBMMSBYUDWNGUFQ-UHFFFAOYSA-N
XLogP0.95
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208462) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)c1cn[nH]c1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is BMMSBYUDWNGUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)4-18-2-1-6(17)15-8-5(7(13)19)3-14-16-8/h3H,1-2,4H2,(H2,13,19)(H2,14,15,16,17).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 296.27 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).