1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate

C24H23Cl2N3O2S — CID 3372033

IUPAC1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate
SMILESCOc1ccc(CNC(=S)C(=C([O-])c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H23Cl2N3O2S/c1-28(2)18-10-12-29(13-11-18)22(23(30)20-9-6-17(25)14-21(20)26)24(32)27-15-16-4-7-19(31-3)8-5-16/h4-14H,15H2,1-3H3,(H-,27,30,32)
InChIKeyMCJAGALXWJOQJG-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.16
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate

1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate (PubChem CID 3372033) has the molecular formula C24H23Cl2N3O2S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate
PubChem CID3372033
Molecular FormulaC24H23Cl2N3O2S
Molecular Weight488.44 g/mol
Exact Mass487.09
IUPAC Name1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate
SMILESCOc1ccc(CNC(=S)C(=C([O-])c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H23Cl2N3O2S/c1-28(2)18-10-12-29(13-11-18)22(23(30)20-9-6-17(25)14-21(20)26)24(32)27-15-16-4-7-19(31-3)8-5-16/h4-14H,15H2,1-3H3,(H-,27,30,32)
InChIKeyMCJAGALXWJOQJG-UHFFFAOYSA-N
XLogP4.16
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
CID 135521050
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
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
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
N'-(2,5-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2989454

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate (CID 3372033) is 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate is COc1ccc(CNC(=S)C(=C([O-])c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is MCJAGALXWJOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-28(2)18-10-12-29(13-11-18)22(23(30)20-9-6-17(25)14-21(20)26)24(32)27-15-16-4-7-19(31-3)8-5-16/h4-14H,15H2,1-3H3,(H-,27,30,32).
What are the key properties of 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate?
1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 488.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 3372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).