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

C9H16N4O2S2 — CID 79499129

IUPAC5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(C)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-6(2)3-4-17(14,15)13-9-7(8(10)16)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,16)(H2,11,12,13)
InChIKeyMKBSJTQMJFEEHH-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.83
Rot. Bonds6

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

5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 79499129) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID79499129
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESCC(C)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-6(2)3-4-17(14,15)13-9-7(8(10)16)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,16)(H2,11,12,13)
InChIKeyMKBSJTQMJFEEHH-UHFFFAOYSA-N
XLogP0.83
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 79499129) is 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide is CC(C)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is MKBSJTQMJFEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-6(2)3-4-17(14,15)13-9-7(8(10)16)5-11-12-9/h5-6H,3-4H2,1-2H3,(H2,10,16)(H2,11,12,13).
What are the key properties of 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 276.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 79499129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).