4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine

C21H27N3O2S — CID 142007049

IUPAC4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC
InChIInChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-
InChIKeyWSLWVGVYFVXIGA-DQRAZIAOSA-N
MW385.53 g/mol
LogP6.00
Rot. Bonds7

About 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine

4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (PubChem CID 142007049) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
PubChem CID142007049
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC
InChIInChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-
InChIKeyWSLWVGVYFVXIGA-DQRAZIAOSA-N
XLogP6.00
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
CID 59113147
N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine
CID 18316486
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 174451931
3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23741646
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine
CID 175426274
(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol
CID 59113086
N-(3-methylpentyl)-4-nitronaphthalen-1-amine
CID 70524576
N-hydroxy-N'-(4-nitronaphthalen-1-yl)methanimidamide
CID 20763575
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The IUPAC name of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (CID 142007049) is 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is CCCCN1/C(=N/c2ccc([N+](=O)[O-])c3ccccc23)SCC1C(C)CC.
What is the InChIKey of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The InChIKey is WSLWVGVYFVXIGA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-6-13-23-20(15(3)5-2)14-27-21(23)22-18-11-12-19(24(25)26)17-10-8-7-9-16(17)18/h7-12,15,20H,4-6,13-14H2,1-3H3/b22-21-.
What are the key properties of 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine has a molecular weight of 385.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 142007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).