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

C10H18N4O2S2 — CID 55030672

IUPAC2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1c(C)nn(C)c1C)C(N)=S
InChIInChI=1S/C10H18N4O2S2/c1-5-8(10(11)17)13-18(15,16)9-6(2)12-14(4)7(9)3/h8,13H,5H2,1-4H3,(H2,11,17)
InChIKeyXBONSDXDZZTWNL-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.38
Rot. Bonds5

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

2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide (PubChem CID 55030672) has the molecular formula C10H18N4O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide
PubChem CID55030672
Molecular FormulaC10H18N4O2S2
Molecular Weight290.41 g/mol
Exact Mass290.09
IUPAC Name2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1c(C)nn(C)c1C)C(N)=S
InChIInChI=1S/C10H18N4O2S2/c1-5-8(10(11)17)13-18(15,16)9-6(2)12-14(4)7(9)3/h8,13H,5H2,1-4H3,(H2,11,17)
InChIKeyXBONSDXDZZTWNL-UHFFFAOYSA-N
XLogP0.38
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]pentanamide
CID 78820356
3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 62061410
N'-hydroxy-3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanimidamide
CID 77038805
N-(2-ethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115613419
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
CID 43408373
N'-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanimidamide
CID 76953266
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
N,N-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide
CID 47372336
2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119237110
2-ethyl-N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanimidamide
CID 76933181
1-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62061579
2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]acetic acid
CID 119171432

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide?
The IUPAC name of 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide (CID 55030672) is 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide is CCC(NS(=O)(=O)c1c(C)nn(C)c1C)C(N)=S.
What is the InChIKey of 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide?
The InChIKey is XBONSDXDZZTWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S2/c1-5-8(10(11)17)13-18(15,16)9-6(2)12-14(4)7(9)3/h8,13H,5H2,1-4H3,(H2,11,17).
What are the key properties of 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide?
2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide has a molecular weight of 290.41 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 55030672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).