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

C8H12N4O2S — CID 79503697

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H12N4O2S/c1-14-3-2-6(13)11-8-5(7(9)15)4-10-12-8/h4H,2-3H2,1H3,(H2,9,15)(H2,10,11,12,13)
InChIKeyHADAYFIXSZBOHQ-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.02
Rot. Bonds5

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide (PubChem CID 79503697) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide
PubChem CID79503697
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide
SMILESCOCCC(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H12N4O2S/c1-14-3-2-6(13)11-8-5(7(9)15)4-10-12-8/h4H,2-3H2,1H3,(H2,9,15)(H2,10,11,12,13)
InChIKeyHADAYFIXSZBOHQ-UHFFFAOYSA-N
XLogP0.02
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxypropanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide (CID 79503697) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide is COCCC(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide?
The InChIKey is HADAYFIXSZBOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-14-3-2-6(13)11-8-5(7(9)15)4-10-12-8/h4H,2-3H2,1H3,(H2,9,15)(H2,10,11,12,13).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-methoxypropanamide has a molecular weight of 228.28 g/mol, XLogP of 0.02, 5 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-methoxypropanamide is sourced from PubChem (CID 79503697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).