(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide

C18H18BrN2OS+ — CID 8714675

IUPAC(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1cccc(Br)c1)[n+]1cccc(C)c1
InChIInChI=1S/C18H17BrN2OS/c1-3-9-20-18(23)16(21-10-5-6-13(2)12-21)17(22)14-7-4-8-15(19)11-14/h3-8,10-12,16H,1,9H2,2H3/p+1/t16-/m0/s1
InChIKeyHQZSSDYCSDTFEB-INIZCTEOSA-O
MW390.33 g/mol
LogP3.57
Rot. Bonds6

About (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide

(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide (PubChem CID 8714675) has the molecular formula C18H18BrN2OS+ and a molecular weight of 390.33 g/mol. Its IUPAC name is (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide.

Molecular Properties

Compound Name(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
PubChem CID8714675
Molecular FormulaC18H18BrN2OS+
Molecular Weight390.33 g/mol
Exact Mass389.03
IUPAC Name(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1cccc(Br)c1)[n+]1cccc(C)c1
InChIInChI=1S/C18H17BrN2OS/c1-3-9-20-18(23)16(21-10-5-6-13(2)12-21)17(22)14-7-4-8-15(19)11-14/h3-8,10-12,16H,1,9H2,2H3/p+1/t16-/m0/s1
InChIKeyHQZSSDYCSDTFEB-INIZCTEOSA-O
XLogP3.57
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(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
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 8714677
(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 7912721
(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-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
1-(3-methylanilino)-3-prop-2-enylthiourea
CID 8668733
(3R)-N-(3-bromophenyl)-3-methyl-N'-prop-2-enylpentanediamide
CID 7330187
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(E)-1-(4-tert-butylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-(prop-2-enylamino)-3-sulfanylideneprop-1-en-1-olate
CID 18231099

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The IUPAC name of (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide (CID 8714675) is (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide.
What is the SMILES notation for (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The canonical SMILES for (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide is C=CCNC(=S)[C@H](C(=O)c1cccc(Br)c1)[n+]1cccc(C)c1.
What is the InChIKey of (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The InChIKey is HQZSSDYCSDTFEB-INIZCTEOSA-O. The full InChI is InChI=1S/C18H17BrN2OS/c1-3-9-20-18(23)16(21-10-5-6-13(2)12-21)17(22)14-7-4-8-15(19)11-14/h3-8,10-12,16H,1,9H2,2H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide has a molecular weight of 390.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide is sourced from PubChem (CID 8714675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).