(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide

C19H21BrN3OS+ — CID 8714677

IUPAC(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1cccc(Br)c1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20BrN3OS/c1-4-10-21-19(25)17(18(24)14-6-5-7-15(20)13-14)23-11-8-16(9-12-23)22(2)3/h4-9,11-13,17H,1,10H2,2-3H3/p+1/t17-/m1/s1
InChIKeyFRUWBMKNSSTUEW-QGZVFWFLSA-O
MW419.37 g/mol
LogP3.33
Rot. Bonds7

About (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide

(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide (PubChem CID 8714677) has the molecular formula C19H21BrN3OS+ and a molecular weight of 419.37 g/mol. Its IUPAC name is (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide.

Molecular Properties

Compound Name(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
PubChem CID8714677
Molecular FormulaC19H21BrN3OS+
Molecular Weight419.37 g/mol
Exact Mass418.06
IUPAC Name(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1cccc(Br)c1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20BrN3OS/c1-4-10-21-19(25)17(18(24)14-6-5-7-15(20)13-14)23-11-8-16(9-12-23)22(2)3/h4-9,11-13,17H,1,10H2,2-3H3/p+1/t17-/m1/s1
InChIKeyFRUWBMKNSSTUEW-QGZVFWFLSA-O
XLogP3.33
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714675
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714729
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 7912721
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(3R)-N-(3-bromophenyl)-3-methyl-N'-prop-2-enylpentanediamide
CID 7330187
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
CID 126063095
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide?
The IUPAC name of (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide (CID 8714677) is (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide.
What is the SMILES notation for (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide?
The canonical SMILES for (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide is C=CCNC(=S)[C@@H](C(=O)c1cccc(Br)c1)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide?
The InChIKey is FRUWBMKNSSTUEW-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H20BrN3OS/c1-4-10-21-19(25)17(18(24)14-6-5-7-15(20)13-14)23-11-8-16(9-12-23)22(2)3/h4-9,11-13,17H,1,10H2,2-3H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide?
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide has a molecular weight of 419.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide is sourced from PubChem (CID 8714677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).