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

C18H21N3O2S — CID 59113147

IUPAC(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc([N+](=O)[O-])c3ccccc23)N1C
InChIInChI=1S/C18H21N3O2S/c1-4-12(2)17-11-24-18(20(17)3)19-15-9-10-16(21(22)23)14-8-6-5-7-13(14)15/h5-10,12,17H,4,11H2,1-3H3/b19-18-/t12?,17-/m1/s1
InChIKeyHIYRSBZKRFPCBZ-ZZGPDFCXSA-N
MW343.45 g/mol
LogP4.83
Rot. Bonds4

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

(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (PubChem CID 59113147) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
PubChem CID59113147
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc([N+](=O)[O-])c3ccccc23)N1C
InChIInChI=1S/C18H21N3O2S/c1-4-12(2)17-11-24-18(20(17)3)19-15-9-10-16(21(22)23)14-8-6-5-7-13(14)15/h5-10,12,17H,4,11H2,1-3H3/b19-18-/t12?,17-/m1/s1
InChIKeyHIYRSBZKRFPCBZ-ZZGPDFCXSA-N
XLogP4.83
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.83
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

4-butan-2-yl-3-butyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
CID 142007049
N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine
CID 18316486
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 174451931
N-hydroxy-N'-(4-nitronaphthalen-1-yl)methanimidamide
CID 20763575
(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
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
diethyl-(4-nitronaphthalen-1-yl)phosphane
CID 150138006
1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene
CID 89251389
(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113129

Frequently Asked Questions

What is the IUPAC name of (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The IUPAC name of (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine (CID 59113147) is (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is CCC(C)[C@H]1CS/C(=N\c2ccc([N+](=O)[O-])c3ccccc23)N1C.
What is the InChIKey of (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
The InChIKey is HIYRSBZKRFPCBZ-ZZGPDFCXSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-12(2)17-11-24-18(20(17)3)19-15-9-10-16(21(22)23)14-8-6-5-7-13(14)15/h5-10,12,17H,4,11H2,1-3H3/b19-18-/t12?,17-/m1/s1.
What are the key properties of (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine?
(4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine has a molecular weight of 343.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).