2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide

C7H12N4O2S2 — CID 62665957

IUPAC2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)c1cn[nH]c1)C(N)=S
InChIInChI=1S/C7H12N4O2S2/c1-5(7(8)14)2-11-15(12,13)6-3-9-10-4-6/h3-5,11H,2H2,1H3,(H2,8,14)(H,9,10)
InChIKeyOFQRKWHFVKUCCH-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.39
Rot. Bonds5

About 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide

2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide (PubChem CID 62665957) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide
PubChem CID62665957
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)c1cn[nH]c1)C(N)=S
InChIInChI=1S/C7H12N4O2S2/c1-5(7(8)14)2-11-15(12,13)6-3-9-10-4-6/h3-5,11H,2H2,1H3,(H2,8,14)(H,9,10)
InChIKeyOFQRKWHFVKUCCH-UHFFFAOYSA-N
XLogP-0.39
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)-1H-pyrazole-4-sulfonamide
CID 65033570
N-(2,3-dimethylbutyl)-1H-pyrazole-4-sulfonamide
CID 64596630
N-(3-bromo-2-methylpropyl)-1H-pyrazole-4-sulfonamide
CID 114298119
N-(2-chloro-4-methylpentyl)-1H-pyrazole-4-sulfonamide
CID 107158333
N-(4-chloro-2-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 66089488
3-[(1H-pyrazol-4-ylsulfonylamino)methyl]pentanoic acid
CID 81066688
3-[(4-bromophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62667476
methyl (2S)-2-(1H-pyrazol-4-ylsulfonylamino)propanoate
CID 61275343
N-[2-(2-bromoethyl)pentyl]-1H-pyrazole-4-sulfonamide
CID 106118415
N-(2-piperidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 54903887
N-(2-bromo-4,4-dimethylpentyl)-1H-pyrazole-4-sulfonamide
CID 107158132
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 47372669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide?
The IUPAC name of 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide (CID 62665957) is 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide?
The canonical SMILES for 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide is CC(CNS(=O)(=O)c1cn[nH]c1)C(N)=S.
What is the InChIKey of 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide?
The InChIKey is OFQRKWHFVKUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c1-5(7(8)14)2-11-15(12,13)6-3-9-10-4-6/h3-5,11H,2H2,1H3,(H2,8,14)(H,9,10).
What are the key properties of 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide?
2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide has a molecular weight of 248.33 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1H-pyrazol-4-ylsulfonylamino)propanethioamide is sourced from PubChem (CID 62665957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).