3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide

C10H18N4O2S2 — CID 102691182

IUPAC3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C10H18N4O2S2/c1-8(2)7-14(6-4-9(11)17)18(15,16)10-3-5-12-13-10/h3,5,8H,4,6-7H2,1-2H3,(H2,11,17)(H,12,13)
InChIKeyOWFUSLDJHSVEQH-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.73
Rot. Bonds7

About 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide

3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide (PubChem CID 102691182) has the molecular formula C10H18N4O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide
PubChem CID102691182
Molecular FormulaC10H18N4O2S2
Molecular Weight290.41 g/mol
Exact Mass290.09
IUPAC Name3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C10H18N4O2S2/c1-8(2)7-14(6-4-9(11)17)18(15,16)10-3-5-12-13-10/h3,5,8H,4,6-7H2,1-2H3,(H2,11,17)(H,12,13)
InChIKeyOWFUSLDJHSVEQH-UHFFFAOYSA-N
XLogP0.73
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[propan-2-yl(1H-pyrazol-5-ylsulfonyl)amino]acetamide
CID 102691712
N-(2-aminoethyl)-N-propyl-1H-pyrazole-5-sulfonamide
CID 102690421
3-(1H-pyrazol-5-ylsulfonylamino)propanethioamide
CID 102691194
N-[3-(diethylamino)propyl]-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102995753
ethyl 2-[ethyl(1H-pyrazol-5-ylsulfonyl)amino]acetate
CID 102692863
N-(2-cyanopropyl)-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102691107
N-(1-aminopropan-2-yl)-N-methyl-1H-pyrazole-5-sulfonamide
CID 102690466
N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-sulfonamide
CID 102693924
N-(2-methoxyethyl)-N-(3-methoxypropyl)-1H-pyrazole-5-sulfonamide
CID 102692312
3-[tert-butylsulfamoyl(2-methylpropyl)amino]propanethioamide
CID 114808235
N'-hydroxy-3-[methyl(1H-pyrazol-5-ylsulfonyl)amino]butanimidamide
CID 102693863
N-(2-aminoethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
CID 102694110

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide (CID 102691182) is 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)S(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide?
The InChIKey is OWFUSLDJHSVEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S2/c1-8(2)7-14(6-4-9(11)17)18(15,16)10-3-5-12-13-10/h3,5,8H,4,6-7H2,1-2H3,(H2,11,17)(H,12,13).
What are the key properties of 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide?
3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide has a molecular weight of 290.41 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(1H-pyrazol-5-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 102691182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).