1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C14H29Cl2N3OS — CID 119941033

IUPAC1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)CC2CSCCN2)C1.Cl.Cl
InChIInChI=1S/C14H27N3OS.2ClH/c1-3-16(4-2)13-5-7-17(10-13)14(18)9-12-11-19-8-6-15-12;;/h12-13,15H,3-11H2,1-2H3;2*1H
InChIKeyYSCWDBWQRVHGEG-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.87
Rot. Bonds5

About 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119941033) has the molecular formula C14H29Cl2N3OS and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119941033
Molecular FormulaC14H29Cl2N3OS
Molecular Weight358.38 g/mol
Exact Mass357.14
IUPAC Name1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)CC2CSCCN2)C1.Cl.Cl
InChIInChI=1S/C14H27N3OS.2ClH/c1-3-16(4-2)13-5-7-17(10-13)14(18)9-12-11-19-8-6-15-12;;/h12-13,15H,3-11H2,1-2H3;2*1H
InChIKeyYSCWDBWQRVHGEG-UHFFFAOYSA-N
XLogP1.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66422913
N,N-diethyl-1-(thiomorpholin-3-ylmethyl)pyrrolidin-3-amine
CID 82916049
1-(4-propylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420113
N,N-dimethyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-4-carboxamide
CID 66420072
1-(4-ethoxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420291
1-(2-methylthiomorpholin-4-yl)-2-thiomorpholin-3-ylethanone
CID 115746768
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900
1-(3,4-dimethylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421505
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
N-propyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-4-carboxamide;hydrochloride
CID 119936002

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119941033) is 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is CCN(CC)C1CCN(C(=O)CC2CSCCN2)C1.Cl.Cl.
What is the InChIKey of 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is YSCWDBWQRVHGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS.2ClH/c1-3-16(4-2)13-5-7-17(10-13)14(18)9-12-11-19-8-6-15-12;;/h12-13,15H,3-11H2,1-2H3;2*1H.
What are the key properties of 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 358.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119941033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).