5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide

C7H8N6O2S2 — CID 79500168

IUPAC5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C7H8N6O2S2/c8-6(16)4-1-11-12-7(4)13-17(14,15)5-2-9-3-10-5/h1-3H,(H2,8,16)(H,9,10)(H2,11,12,13)
InChIKeyMKVRLVFPJHQMEK-UHFFFAOYSA-N
MW272.31 g/mol
LogP-0.43
Rot. Bonds4

About 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79500168) has the molecular formula C7H8N6O2S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79500168
Molecular FormulaC7H8N6O2S2
Molecular Weight272.31 g/mol
Exact Mass272.02
IUPAC Name5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C7H8N6O2S2/c8-6(16)4-1-11-12-7(4)13-17(14,15)5-2-9-3-10-5/h1-3H,(H2,8,16)(H,9,10)(H2,11,12,13)
InChIKeyMKVRLVFPJHQMEK-UHFFFAOYSA-N
XLogP-0.43
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79500168) is 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide is NC(=S)c1cn[nH]c1NS(=O)(=O)c1cnc[nH]1.
What is the InChIKey of 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is MKVRLVFPJHQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2S2/c8-6(16)4-1-11-12-7(4)13-17(14,15)5-2-9-3-10-5/h1-3H,(H2,8,16)(H,9,10)(H2,11,12,13).
What are the key properties of 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 272.31 g/mol, XLogP of -0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79500168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).