3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C21H17N3O3S — CID 5037513

IUPAC3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESO=[N+]([O-])c1ccc(C([O-])=C(C(=S)NCc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H17N3O3S/c25-20(17-9-11-18(12-10-17)24(26)27)19(23-13-5-2-6-14-23)21(28)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H-,22,25,28)
InChIKeyFSCMMYJQJIQYIR-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.69
Rot. Bonds6

About 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 5037513) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID5037513
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESO=[N+]([O-])c1ccc(C([O-])=C(C(=S)NCc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C21H17N3O3S/c25-20(17-9-11-18(12-10-17)24(26)27)19(23-13-5-2-6-14-23)21(28)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H-,22,25,28)
InChIKeyFSCMMYJQJIQYIR-UHFFFAOYSA-N
XLogP2.69
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.69
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312
3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861551
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
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
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6050109
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 5037513) is 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is O=[N+]([O-])c1ccc(C([O-])=C(C(=S)NCc2ccccc2)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is FSCMMYJQJIQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-20(17-9-11-18(12-10-17)24(26)27)19(23-13-5-2-6-14-23)21(28)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H-,22,25,28).
What are the key properties of 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 391.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 5037513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).