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

C10H13F3N4O2S — CID 103208465

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N4O2S/c1-17-9(6(4-15-17)8(14)20)16-7(18)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,20)(H,16,18)
InChIKeyBMMQBRGMEPPONH-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.96
Rot. Bonds6

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

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208465) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208465
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N4O2S/c1-17-9(6(4-15-17)8(14)20)16-7(18)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,20)(H,16,18)
InChIKeyBMMQBRGMEPPONH-UHFFFAOYSA-N
XLogP0.96
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208465) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide is Cn1ncc(C(N)=S)c1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is BMMQBRGMEPPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-17-9(6(4-15-17)8(14)20)16-7(18)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,20)(H,16,18).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 310.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).