5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide

C9H14N4O3S2 — CID 79499481

IUPAC5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H14N4O3S2/c10-8(17)7-4-11-12-9(7)13-18(14,15)5-6-2-1-3-16-6/h4,6H,1-3,5H2,(H2,10,17)(H2,11,12,13)
InChIKeyUDBDYTJGPIZCJF-UHFFFAOYSA-N
MW290.37 g/mol
LogP-0.04
Rot. Bonds5

About 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79499481) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79499481
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Name5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H14N4O3S2/c10-8(17)7-4-11-12-9(7)13-18(14,15)5-6-2-1-3-16-6/h4,6H,1-3,5H2,(H2,10,17)(H2,11,12,13)
InChIKeyUDBDYTJGPIZCJF-UHFFFAOYSA-N
XLogP-0.04
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
N-(5-iodo-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 65098715
N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 79503212
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide
CID 79504062
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63246950
N-(3-amino-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113391859
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
CID 107800988
5-(1H-imidazol-5-ylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79500168
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 83102546
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79499481) is 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide is NC(=S)c1cn[nH]c1NS(=O)(=O)CC1CCCO1.
What is the InChIKey of 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is UDBDYTJGPIZCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S2/c10-8(17)7-4-11-12-9(7)13-18(14,15)5-6-2-1-3-16-6/h4,6H,1-3,5H2,(H2,10,17)(H2,11,12,13).
What are the key properties of 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 290.37 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-ylmethylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79499481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).