[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone

C15H22N2OS — CID 107029365

IUPAC[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESCCN(CC)C1CCN(C(=O)c2cccc(S)c2)C1
InChIInChI=1S/C15H22N2OS/c1-3-16(4-2)13-8-9-17(11-13)15(18)12-6-5-7-14(19)10-12/h5-7,10,13,19H,3-4,8-9,11H2,1-2H3
InChIKeyAKIIAKRHRFTORI-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.53
Rot. Bonds4

About [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone

[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone (PubChem CID 107029365) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
PubChem CID107029365
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESCCN(CC)C1CCN(C(=O)c2cccc(S)c2)C1
InChIInChI=1S/C15H22N2OS/c1-3-16(4-2)13-8-9-17(11-13)15(18)12-6-5-7-14(19)10-12/h5-7,10,13,19H,3-4,8-9,11H2,1-2H3
InChIKeyAKIIAKRHRFTORI-UHFFFAOYSA-N
XLogP2.53
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605
4-[3-(diethylamino)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 103709456
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
(2,6-dichloro-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63165448
[3-(diethylamino)pyrrolidin-1-yl]-[2-(ethylamino)-4-pyridinyl]methanone
CID 63174668
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone (CID 107029365) is [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone.
What is the SMILES notation for [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The canonical SMILES for [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone is CCN(CC)C1CCN(C(=O)c2cccc(S)c2)C1.
What is the InChIKey of [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The InChIKey is AKIIAKRHRFTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-16(4-2)13-8-9-17(11-13)15(18)12-6-5-7-14(19)10-12/h5-7,10,13,19H,3-4,8-9,11H2,1-2H3.
What are the key properties of [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone has a molecular weight of 278.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone is sourced from PubChem (CID 107029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).