2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide

C9H19N3O2S2 — CID 61122884

IUPAC2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)N1CCCC1)C(N)=S
InChIInChI=1S/C9H19N3O2S2/c1-3-9(2,8(10)15)11-16(13,14)12-6-4-5-7-12/h11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyQMSSSEXBHNULLO-UHFFFAOYSA-N
MW265.40 g/mol
LogP0.37
Rot. Bonds5

About 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide

2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide (PubChem CID 61122884) has the molecular formula C9H19N3O2S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide
PubChem CID61122884
Molecular FormulaC9H19N3O2S2
Molecular Weight265.40 g/mol
Exact Mass265.09
IUPAC Name2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)N1CCCC1)C(N)=S
InChIInChI=1S/C9H19N3O2S2/c1-3-9(2,8(10)15)11-16(13,14)12-6-4-5-7-12/h11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyQMSSSEXBHNULLO-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylbutan-2-yl)pyrrolidine-1-sulfonamide
CID 133815745
3-[Methyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
CID 28785099
3-[Ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
CID 54987330
3-[Propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
CID 54998048
2-(Diethylsulfamoylamino)-2-methylpropanethioamide
CID 61118852
2-Methyl-2-(pyrrolidin-1-ylsulfonylamino)propanethioamide
CID 61119054
2-(Diethylsulfamoylamino)-2-methylbutanethioamide
CID 61122681
2-(Pyrrolidin-1-ylsulfonylamino)pentanethioamide
CID 61123062
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methylbutanethioamide
CID 61123134
2-(Diethylsulfamoylamino)-2-ethylbutanethioamide
CID 61124290
2-(Pyrrolidin-1-ylsulfonylamino)butanethioamide
CID 61124443
2-Ethyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide
CID 61124685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide?
The IUPAC name of 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide (CID 61122884) is 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide?
The canonical SMILES for 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide is CCC(C)(NS(=O)(=O)N1CCCC1)C(N)=S.
What is the InChIKey of 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide?
The InChIKey is QMSSSEXBHNULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S2/c1-3-9(2,8(10)15)11-16(13,14)12-6-4-5-7-12/h11H,3-7H2,1-2H3,(H2,10,15).
What are the key properties of 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide?
2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide has a molecular weight of 265.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(pyrrolidin-1-ylsulfonylamino)butanethioamide is sourced from PubChem (CID 61122884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).