[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone

C11H20N2OS — CID 80595887

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
SMILESNCC1CCN(C(=O)C2CCCCS2)C1
InChIInChI=1S/C11H20N2OS/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8,12H2
InChIKeyXJYJDUWQWRKJNN-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.08
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone (PubChem CID 80595887) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
PubChem CID80595887
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
SMILESNCC1CCN(C(=O)C2CCCCS2)C1
InChIInChI=1S/C11H20N2OS/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8,12H2
InChIKeyXJYJDUWQWRKJNN-UHFFFAOYSA-N
XLogP1.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[4-(aminomethyl)piperidin-1-yl]-(thiolan-2-yl)methanone;hydrochloride
CID 119423169
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
CID 168813793
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
CID 130531474
[3-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 62067909
[3-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260304
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
[3-(aminomethyl)pyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119485245
[2-(aminomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595775
[3-(aminomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107180661
[4-(cyclopropylmethylamino)piperidin-1-yl]-(thian-2-yl)methanone
CID 115307101

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone (CID 80595887) is [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone is NCC1CCN(C(=O)C2CCCCS2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
The InChIKey is XJYJDUWQWRKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c12-7-9-4-5-13(8-9)11(14)10-3-1-2-6-15-10/h9-10H,1-8,12H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone has a molecular weight of 228.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 80595887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).