(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

C9H12N2OS2 — CID 107027846

IUPAC(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESNC1CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C9H12N2OS2/c10-6-1-2-11(4-6)9(12)8-3-7(13)5-14-8/h3,5-6,13H,1-2,4,10H2
InChIKeyUPONIDUGJOEHQZ-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.21
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107027846) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107027846
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESNC1CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C9H12N2OS2/c10-6-1-2-11(4-6)9(12)8-3-7(13)5-14-8/h3,5-6,13H,1-2,4,10H2
InChIKeyUPONIDUGJOEHQZ-UHFFFAOYSA-N
XLogP1.21
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
CID 119934163
(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107036453
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107037197
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107031825
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
(3-aminopyrrolidin-1-yl)-(5-bromothiophen-3-yl)methanone;hydrochloride
CID 119483030
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886
(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107032413
(4-ethylpiperazin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107021585
(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029877

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (CID 107027846) is (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is NC1CCN(C(=O)c2cc(S)cs2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is UPONIDUGJOEHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c10-6-1-2-11(4-6)9(12)8-3-7(13)5-14-8/h3,5-6,13H,1-2,4,10H2.
What are the key properties of (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 228.34 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107027846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).