1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide

C10H20N2O2S2 — CID 106724873

IUPAC1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide
SMILESCC(C)S(=O)(=O)CCN1CCCC1C(N)=S
InChIInChI=1S/C10H20N2O2S2/c1-8(2)16(13,14)7-6-12-5-3-4-9(12)10(11)15/h8-9H,3-7H2,1-2H3,(H2,11,15)
InChIKeyDODJKTLWBLDWHW-UHFFFAOYSA-N
MW264.42 g/mol
LogP0.56
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide

1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide (PubChem CID 106724873) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide
PubChem CID106724873
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide
SMILESCC(C)S(=O)(=O)CCN1CCCC1C(N)=S
InChIInChI=1S/C10H20N2O2S2/c1-8(2)16(13,14)7-6-12-5-3-4-9(12)10(11)15/h8-9H,3-7H2,1-2H3,(H2,11,15)
InChIKeyDODJKTLWBLDWHW-UHFFFAOYSA-N
XLogP0.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-propan-2-ylsulfonylethyl)pyrrolidin-2-yl]methanamine
CID 84698058
tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate
CID 103773648
piperazin-1-yl-[1-(2-propan-2-ylsulfonylethyl)pyrrolidin-2-yl]methanone
CID 106727923
1-(3-ethylsulfonylpropyl)piperidine-2-carbothioamide
CID 65093551
2-(3-bromopropyl)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine
CID 106731203
N-ethyl-1-[1-(2-propan-2-ylsulfonylethyl)piperidin-2-yl]ethanamine
CID 106721500
1-(3-hydroxy-3-methylbutyl)piperidine-2-carbothioamide
CID 79354742
1-(2-propan-2-ylsulfonylethyl)piperidine-3-carboxylic acid
CID 104835427
1-cyclopropylsulfonylpyrrolidine-2-carbothioamide
CID 64554517
1-(2-propan-2-ylsulfonylethyl)piperidin-4-amine;hydrochloride
CID 119907593
1-(2-fluorosulfonylethyl)pyrrolidine-2-carboxylic acid
CID 118561854
3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylsulfonylethyl)propan-1-amine
CID 106723029

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide (CID 106724873) is 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide is CC(C)S(=O)(=O)CCN1CCCC1C(N)=S.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide?
The InChIKey is DODJKTLWBLDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-8(2)16(13,14)7-6-12-5-3-4-9(12)10(11)15/h8-9H,3-7H2,1-2H3,(H2,11,15).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide?
1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide has a molecular weight of 264.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 106724873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).