5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide

C10H14N6O2S2 — CID 79500167

IUPAC5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
SMILESCCn1cc(S(=O)(=O)Nc2[nH]ncc2C(N)=S)nc1C
InChIInChI=1S/C10H14N6O2S2/c1-3-16-5-8(13-6(16)2)20(17,18)15-10-7(9(11)19)4-12-14-10/h4-5H,3H2,1-2H3,(H2,11,19)(H2,12,14,15)
InChIKeyQDQWZLOMOAFSFV-UHFFFAOYSA-N
MW314.40 g/mol
LogP0.37
Rot. Bonds5

About 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide

5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide (PubChem CID 79500167) has the molecular formula C10H14N6O2S2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
PubChem CID79500167
Molecular FormulaC10H14N6O2S2
Molecular Weight314.40 g/mol
Exact Mass314.06
IUPAC Name5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
SMILESCCn1cc(S(=O)(=O)Nc2[nH]ncc2C(N)=S)nc1C
InChIInChI=1S/C10H14N6O2S2/c1-3-16-5-8(13-6(16)2)20(17,18)15-10-7(9(11)19)4-12-14-10/h4-5H,3H2,1-2H3,(H2,11,19)(H2,12,14,15)
InChIKeyQDQWZLOMOAFSFV-UHFFFAOYSA-N
XLogP0.37
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide (CID 79500167) is 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide is CCn1cc(S(=O)(=O)Nc2[nH]ncc2C(N)=S)nc1C.
What is the InChIKey of 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The InChIKey is QDQWZLOMOAFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S2/c1-3-16-5-8(13-6(16)2)20(17,18)15-10-7(9(11)19)4-12-14-10/h4-5H,3H2,1-2H3,(H2,11,19)(H2,12,14,15).
What are the key properties of 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide has a molecular weight of 314.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).