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

C19H21BrN2OS — CID 23375512

IUPAC(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)/C([S-])=N/CC)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/t17-/m1/s1
InChIKeyIKQLHJYBXFQQGC-QGZVFWFLSA-N
MW405.36 g/mol
LogP4.08
Rot. Bonds7

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

(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (PubChem CID 23375512) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.

Molecular Properties

Compound Name(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
PubChem CID23375512
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)/C([S-])=N/CC)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/t17-/m1/s1
InChIKeyIKQLHJYBXFQQGC-QGZVFWFLSA-N
XLogP4.08
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
1-(2-bromophenyl)-2-hydroxy-3-methylbutan-1-one
CID 135007088

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The IUPAC name of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (CID 23375512) is (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.
What is the SMILES notation for (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The canonical SMILES for (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is CCCc1cc[n+]([C@H](C(=O)c2ccccc2Br)/C([S-])=N/CC)cc1.
What is the InChIKey of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The InChIKey is IKQLHJYBXFQQGC-QGZVFWFLSA-N. 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/t17-/m1/s1.
What are the key properties of (2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate has a molecular weight of 405.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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)propanimidothioate is sourced from PubChem (CID 23375512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).