3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine

C17H25N3O2S — CID 18316505

IUPAC3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESCC(C)CC1CN(CC(C)C)/C(=N/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C17H25N3O2S/c1-12(2)9-16-11-19(10-13(3)4)17(23-16)18-14-5-7-15(8-6-14)20(21)22/h5-8,12-13,16H,9-11H2,1-4H3/b18-17-
InChIKeyOIAYJFMYNCKBDH-ZCXUNETKSA-N
MW335.47 g/mol
LogP4.70
Rot. Bonds6

About 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine

3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine (PubChem CID 18316505) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine
PubChem CID18316505
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESCC(C)CC1CN(CC(C)C)/C(=N/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C17H25N3O2S/c1-12(2)9-16-11-19(10-13(3)4)17(23-16)18-14-5-7-15(8-6-14)20(21)22/h5-8,12-13,16H,9-11H2,1-4H3/b18-17-
InChIKeyOIAYJFMYNCKBDH-ZCXUNETKSA-N
XLogP4.70
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.70
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)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
1-(2-methylpropyl)-3-(4-nitrophenyl)imidazolidine-2,4-dione
CID 63064359
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate
CID 10452215
N-(4-ethylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23793482
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23733070
(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113129
methyl-(4-nitrophenyl)diazene
CID 20760343

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine (CID 18316505) is 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine is CC(C)CC1CN(CC(C)C)/C(=N/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine?
The InChIKey is OIAYJFMYNCKBDH-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(2)9-16-11-19(10-13(3)4)17(23-16)18-14-5-7-15(8-6-14)20(21)22/h5-8,12-13,16H,9-11H2,1-4H3/b18-17-.
What are the key properties of 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine?
3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine has a molecular weight of 335.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).