3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide

C10H21N3O2S2 — CID 54998048

IUPAC3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21N3O2S2/c1-9(2)13(8-5-10(11)16)17(14,15)12-6-3-4-7-12/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyCPMLWSRSWAPMJE-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.71
Rot. Bonds6

About 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide

3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide (PubChem CID 54998048) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
PubChem CID54998048
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21N3O2S2/c1-9(2)13(8-5-10(11)16)17(14,15)12-6-3-4-7-12/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyCPMLWSRSWAPMJE-UHFFFAOYSA-N
XLogP0.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Methyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
CID 28785099
3-[Diethylsulfamoyl(methyl)amino]propanethioamide
CID 28785108
N-(3-aminopropyl)-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 43136959
3-[Ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
CID 54987330
3-[Ethyl-[methyl(propan-2-yl)sulfamoyl]amino]-2-methylpropanethioamide
CID 54987470
3-[Cyclopropyl-[methyl(propan-2-yl)sulfamoyl]amino]propanethioamide
CID 54996856
3-[Cyclopropyl(diethylsulfamoyl)amino]propanethioamide
CID 54997238
3-[Cyclopropyl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide
CID 54997332
3-[Diethylsulfamoyl(propan-2-yl)amino]propanethioamide
CID 54997999
3-[[Methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanethioamide
CID 54998289
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)pentanethioamide
CID 60778022
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)butanethioamide
CID 60913158

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide (CID 54998048) is 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
The InChIKey is CPMLWSRSWAPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-9(2)13(8-5-10(11)16)17(14,15)12-6-3-4-7-12/h9H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide?
3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide has a molecular weight of 279.43 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(pyrrolidin-1-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 54998048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).