1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide

C24H21N3O2S — CID 5106450

IUPAC1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(CN2CCC(C(=S)Nc3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c28-27(29)21-13-11-18(12-14-21)17-26-16-15-22(23(26)19-7-3-1-4-8-19)24(30)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H,25,30)
InChIKeyBRKZANBDFQCSJO-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.65
Rot. Bonds6

About 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide

1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide (PubChem CID 5106450) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
PubChem CID5106450
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(CN2CCC(C(=S)Nc3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c28-27(29)21-13-11-18(12-14-21)17-26-16-15-22(23(26)19-7-3-1-4-8-19)24(30)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H,25,30)
InChIKeyBRKZANBDFQCSJO-UHFFFAOYSA-N
XLogP5.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide (CID 5106450) is 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide is O=[N+]([O-])c1ccc(CN2CCC(C(=S)Nc3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide?
The InChIKey is BRKZANBDFQCSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-27(29)21-13-11-18(12-14-21)17-26-16-15-22(23(26)19-7-3-1-4-8-19)24(30)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H,25,30).
What are the key properties of 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide?
1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide has a molecular weight of 415.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide is sourced from PubChem (CID 5106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).