(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

C22H19BrN2OS — CID 42994260

IUPAC(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](/C(C(=S)NCc2ccccc2)=C(/[O-])c2ccccc2Br)c1
InChIInChI=1S/C22H19BrN2OS/c1-16-8-7-13-25(15-16)20(21(26)18-11-5-6-12-19(18)23)22(27)24-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3,(H-,24,26,27)
InChIKeyDKMZNMJRKXSOPP-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.85
Rot. Bonds5

About (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 42994260) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID42994260
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](/C(C(=S)NCc2ccccc2)=C(/[O-])c2ccccc2Br)c1
InChIInChI=1S/C22H19BrN2OS/c1-16-8-7-13-25(15-16)20(21(26)18-11-5-6-12-19(18)23)22(27)24-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3,(H-,24,26,27)
InChIKeyDKMZNMJRKXSOPP-UHFFFAOYSA-N
XLogP3.85
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6160947
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5037513
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 4258086
(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135558432
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (CID 42994260) is (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc[n+](/C(C(=S)NCc2ccccc2)=C(/[O-])c2ccccc2Br)c1.
What is the InChIKey of (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is DKMZNMJRKXSOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c1-16-8-7-13-25(15-16)20(21(26)18-11-5-6-12-19(18)23)22(27)24-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3,(H-,24,26,27).
What are the key properties of (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 439.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 42994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).