5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide

C8H14N4O3S2 — CID 79499684

IUPAC5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCOCCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H14N4O3S2/c1-15-3-2-4-17(13,14)12-8-6(7(9)16)5-10-11-8/h5H,2-4H2,1H3,(H2,9,16)(H2,10,11,12)
InChIKeyWNMCJVPBVXXKGQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP-0.18
Rot. Bonds7

About 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79499684) has the molecular formula C8H14N4O3S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79499684
Molecular FormulaC8H14N4O3S2
Molecular Weight278.36 g/mol
Exact Mass278.05
IUPAC Name5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCOCCCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H14N4O3S2/c1-15-3-2-4-17(13,14)12-8-6(7(9)16)5-10-11-8/h5H,2-4H2,1H3,(H2,9,16)(H2,10,11,12)
InChIKeyWNMCJVPBVXXKGQ-UHFFFAOYSA-N
XLogP-0.18
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79499684) is 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide is COCCCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is WNMCJVPBVXXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S2/c1-15-3-2-4-17(13,14)12-8-6(7(9)16)5-10-11-8/h5H,2-4H2,1H3,(H2,9,16)(H2,10,11,12).
What are the key properties of 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 278.36 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).