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

C9H14N4O2S — CID 79503696

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4O2S/c1-2-15-4-3-7(14)12-9-6(8(10)16)5-11-13-9/h5H,2-4H2,1H3,(H2,10,16)(H2,11,12,13,14)
InChIKeyKUXNNSAAUYCECJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.41
Rot. Bonds6

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide (PubChem CID 79503696) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide
PubChem CID79503696
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4O2S/c1-2-15-4-3-7(14)12-9-6(8(10)16)5-11-13-9/h5H,2-4H2,1H3,(H2,10,16)(H2,11,12,13,14)
InChIKeyKUXNNSAAUYCECJ-UHFFFAOYSA-N
XLogP0.41
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.41
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-ethoxypropanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide (CID 79503696) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide is CCOCCC(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide?
The InChIKey is KUXNNSAAUYCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-2-15-4-3-7(14)12-9-6(8(10)16)5-11-13-9/h5H,2-4H2,1H3,(H2,10,16)(H2,11,12,13,14).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-ethoxypropanamide has a molecular weight of 242.30 g/mol, XLogP of 0.41, 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-ethoxypropanamide is sourced from PubChem (CID 79503696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).