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

C22H19ClN2OS — CID 3321504

IUPAC3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2cccc(Cl)c2)c1
InChIInChI=1S/C22H19ClN2OS/c1-16-7-6-12-25(15-16)20(21(26)18-10-5-11-19(23)13-18)22(27)24-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H-,24,26,27)
InChIKeyCANVRVMCUYMTIH-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.74
Rot. Bonds5

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

3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 3321504) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID3321504
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2cccc(Cl)c2)c1
InChIInChI=1S/C22H19ClN2OS/c1-16-7-6-12-25(15-16)20(21(26)18-10-5-11-19(23)13-18)22(27)24-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H-,24,26,27)
InChIKeyCANVRVMCUYMTIH-UHFFFAOYSA-N
XLogP3.74
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.74
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

(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 42994260
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3-chlorophenyl)-3-hydroxyprop-2-enethioamide
CID 135906834
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6160947
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5037513
(E)-1-(4-tert-butylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-(prop-2-enylamino)-3-sulfanylideneprop-1-en-1-olate
CID 18231099
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
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (CID 3321504) is 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is CANVRVMCUYMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-16-7-6-12-25(15-16)20(21(26)18-10-5-11-19(23)13-18)22(27)24-14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H-,24,26,27).
What are the key properties of 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 394.93 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 3321504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).