(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

C19H22BrN2OS+ — CID 23375513

IUPAC(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)C(=S)NCC)cc1
InChIInChI=1S/C19H21BrN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m1/s1
InChIKeyIKQLHJYBXFQQGC-QGZVFWFLSA-O
MW406.37 g/mol
LogP4.05
Rot. Bonds7

About (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 23375513) has the molecular formula C19H22BrN2OS+ and a molecular weight of 406.37 g/mol. Its IUPAC name is (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID23375513
Molecular FormulaC19H22BrN2OS+
Molecular Weight406.37 g/mol
Exact Mass405.06
IUPAC Name(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)C(=S)NCC)cc1
InChIInChI=1S/C19H21BrN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m1/s1
InChIKeyIKQLHJYBXFQQGC-QGZVFWFLSA-O
XLogP4.05
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375512
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 23375513) is (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is CCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)C(=S)NCC)cc1.
What is the InChIKey of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is IKQLHJYBXFQQGC-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H21BrN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide has a molecular weight of 406.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 23375513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).