3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine

C14H19N3O2S — CID 18316350

IUPAC3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESCCCCN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O2S/c1-3-4-7-16-8-9-20-14(16)15-13-6-5-12(17(18)19)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3/b15-14-
InChIKeyOTYCBAKKKICPPD-PFONDFGASA-N
MW293.39 g/mol
LogP3.74
Rot. Bonds5

About 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine

3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine (PubChem CID 18316350) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
PubChem CID18316350
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESCCCCN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O2S/c1-3-4-7-16-8-9-20-14(16)15-13-6-5-12(17(18)19)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3/b15-14-
InChIKeyOTYCBAKKKICPPD-PFONDFGASA-N
XLogP3.74
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.74
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'}

Analyze 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
(Z)-3-ethoxy-4-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]but-2-enal
CID 142006966
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
N-(2-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 22951301
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine (CID 18316350) is 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine is CCCCN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
The InChIKey is OTYCBAKKKICPPD-PFONDFGASA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-7-16-8-9-20-14(16)15-13-6-5-12(17(18)19)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3/b15-14-.
What are the key properties of 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine?
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine has a molecular weight of 293.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).