5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide

C7H12N4O3S2 — CID 79499480

IUPAC5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCOCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H12N4O3S2/c1-14-2-3-16(12,13)11-7-5(6(8)15)4-9-10-7/h4H,2-3H2,1H3,(H2,8,15)(H2,9,10,11)
InChIKeyGYQRNKVGJLPUEA-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.57
Rot. Bonds6

About 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79499480) has the molecular formula C7H12N4O3S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79499480
Molecular FormulaC7H12N4O3S2
Molecular Weight264.33 g/mol
Exact Mass264.04
IUPAC Name5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCOCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H12N4O3S2/c1-14-2-3-16(12,13)11-7-5(6(8)15)4-9-10-7/h4H,2-3H2,1H3,(H2,8,15)(H2,9,10,11)
InChIKeyGYQRNKVGJLPUEA-UHFFFAOYSA-N
XLogP-0.57
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79499480) is 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide is COCCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is GYQRNKVGJLPUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S2/c1-14-2-3-16(12,13)11-7-5(6(8)15)4-9-10-7/h4H,2-3H2,1H3,(H2,8,15)(H2,9,10,11).
What are the key properties of 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 264.33 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).