3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide

C12H22N4O2S2 — CID 62061410

IUPAC3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H22N4O2S2/c1-6-16(7-8(2)12(13)19)20(17,18)11-9(3)14-15(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,19)
InChIKeyMSZNMDTUJUAZLJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.97
Rot. Bonds6

About 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide

3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide (PubChem CID 62061410) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
PubChem CID62061410
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H22N4O2S2/c1-6-16(7-8(2)12(13)19)20(17,18)11-9(3)14-15(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,19)
InChIKeyMSZNMDTUJUAZLJ-UHFFFAOYSA-N
XLogP0.97
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.97
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-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide (CID 62061410) is 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide?
The InChIKey is MSZNMDTUJUAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-6-16(7-8(2)12(13)19)20(17,18)11-9(3)14-15(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,19).
What are the key properties of 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide?
3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide has a molecular weight of 318.47 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide is sourced from PubChem (CID 62061410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).