5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide

C9H16N4O2S2 — CID 79499880

IUPAC5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide
SMILESCCCCS(=O)(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C9H16N4O2S2/c1-3-4-5-17(14,15)12-9-7(8(10)16)6-11-13(9)2/h6,12H,3-5H2,1-2H3,(H2,10,16)
InChIKeyDTLISOVCPGHWSE-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.60
Rot. Bonds6

About 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide

5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide (PubChem CID 79499880) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide
PubChem CID79499880
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide
SMILESCCCCS(=O)(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C9H16N4O2S2/c1-3-4-5-17(14,15)12-9-7(8(10)16)6-11-13(9)2/h6,12H,3-5H2,1-2H3,(H2,10,16)
InChIKeyDTLISOVCPGHWSE-UHFFFAOYSA-N
XLogP0.60
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
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-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide?
The IUPAC name of 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide (CID 79499880) is 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide is CCCCS(=O)(=O)Nc1c(C(N)=S)cnn1C.
What is the InChIKey of 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide?
The InChIKey is DTLISOVCPGHWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-3-4-5-17(14,15)12-9-7(8(10)16)6-11-13(9)2/h6,12H,3-5H2,1-2H3,(H2,10,16).
What are the key properties of 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide?
5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide has a molecular weight of 276.39 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 79499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).