3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one

C13H16N2OS — CID 2726585

IUPAC3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)9-4-6-10(7-5-9)15-11(16)8-17-12(15)14/h4-7,14H,8H2,1-3H3/b14-12-
InChIKeyYTLICRYXMYRUQB-OWBHPGMISA-N
MW248.35 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one

3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one (PubChem CID 2726585) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one
PubChem CID2726585
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)9-4-6-10(7-5-9)15-11(16)8-17-12(15)14/h4-7,14H,8H2,1-3H3/b14-12-
InChIKeyYTLICRYXMYRUQB-OWBHPGMISA-N
XLogP3.00
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-benzylidene-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 6123445
2-Imino-3-phenyl-1,3-thiazolidin-4-one
CID 249589
4-Methyl-3-(4-methylphenyl)-1,3-thiazolin-2-imine
CID 1537492
3-(2,3-Dimethylphenyl)-2-imino-1,3-thiazolidin-4-one
CID 613215
(Z)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one
CID 24956672
3-(3-Chloro-4-methylphenyl)-2-imino-1,3-thiazolidin-4-one
CID 1239269
(2Z)-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1380329
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376629
(5Z)-2-amino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 137629465
5-{3-[4-(Dimethylamino)phenyl]-2-propen-1-ylidene}-2-imino-1,3-thiazolidin-4-one
CID 154792023
8-Tert-butyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 753450
2-Imino-3-(4-iodo-2-methylphenyl)-1,3-thiazolidin-4-one
CID 15993782

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one (CID 2726585) is 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is YTLICRYXMYRUQB-OWBHPGMISA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)9-4-6-10(7-5-9)15-11(16)8-17-12(15)14/h4-7,14H,8H2,1-3H3/b14-12-.
What are the key properties of 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one?
3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2726585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).