1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide

C12H20N4O2S2 — CID 61123573

IUPAC1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cn[nH]c2)CCCCCCC1
InChIInChI=1S/C12H20N4O2S2/c13-11(19)12(6-4-2-1-3-5-7-12)16-20(17,18)10-8-14-15-9-10/h8-9,16H,1-7H2,(H2,13,19)(H,14,15)
InChIKeyFUZMENXRIDIJCZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.46
Rot. Bonds4

About 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide

1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123573) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123573
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cn[nH]c2)CCCCCCC1
InChIInChI=1S/C12H20N4O2S2/c13-11(19)12(6-4-2-1-3-5-7-12)16-20(17,18)10-8-14-15-9-10/h8-9,16H,1-7H2,(H2,13,19)(H,14,15)
InChIKeyFUZMENXRIDIJCZ-UHFFFAOYSA-N
XLogP1.46
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061580
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
N-(1-methylcyclopentyl)-1H-pyrazole-4-sulfonamide
CID 47377357
N-(1-cyanocyclooctyl)-1H-pyrazole-4-sulfonamide
CID 61122968
N-[1-(bromomethyl)cyclohexyl]-1H-pyrazole-4-sulfonamide
CID 114293726
1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61123074
1-[(3-fluorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61123263
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122478
1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061753
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123756
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123573) is 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2cn[nH]c2)CCCCCCC1.
What is the InChIKey of 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is FUZMENXRIDIJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c13-11(19)12(6-4-2-1-3-5-7-12)16-20(17,18)10-8-14-15-9-10/h8-9,16H,1-7H2,(H2,13,19)(H,14,15).
What are the key properties of 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).