3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide

C13H24N4O2S2 — CID 62062279

IUPAC3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CCC(N)=S)CC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-9(2)8-17(7-6-12(14)20)21(18,19)13-10(3)15-16(5)11(13)4/h9H,6-8H2,1-5H3,(H2,14,20)
InChIKeyZFHGGHPGKLPRDD-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.36
Rot. Bonds7

About 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide

3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide (PubChem CID 62062279) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide
PubChem CID62062279
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CCC(N)=S)CC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-9(2)8-17(7-6-12(14)20)21(18,19)13-10(3)15-16(5)11(13)4/h9H,6-8H2,1-5H3,(H2,14,20)
InChIKeyZFHGGHPGKLPRDD-UHFFFAOYSA-N
XLogP1.36
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide (CID 62062279) is 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide is Cc1nn(C)c(C)c1S(=O)(=O)N(CCC(N)=S)CC(C)C.
What is the InChIKey of 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide?
The InChIKey is ZFHGGHPGKLPRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-9(2)8-17(7-6-12(14)20)21(18,19)13-10(3)15-16(5)11(13)4/h9H,6-8H2,1-5H3,(H2,14,20).
What are the key properties of 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide?
3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide has a molecular weight of 332.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 62062279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).