5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide

C9H16N4O3S2 — CID 79593868

IUPAC5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H16N4O3S2/c1-6(2)16-3-4-18(14,15)13-9-7(8(10)17)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,17)(H2,11,12,13)
InChIKeyUWNYORLWTFGNLZ-UHFFFAOYSA-N
MW292.39 g/mol
LogP0.21
Rot. Bonds7

About 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79593868) has the molecular formula C9H16N4O3S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79593868
Molecular FormulaC9H16N4O3S2
Molecular Weight292.39 g/mol
Exact Mass292.07
IUPAC Name5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H16N4O3S2/c1-6(2)16-3-4-18(14,15)13-9-7(8(10)17)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,17)(H2,11,12,13)
InChIKeyUWNYORLWTFGNLZ-UHFFFAOYSA-N
XLogP0.21
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide 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 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79593868) is 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide is CC(C)OCCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is UWNYORLWTFGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S2/c1-6(2)16-3-4-18(14,15)13-9-7(8(10)17)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,17)(H2,11,12,13).
What are the key properties of 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 292.39 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79593868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).