3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione

C16H16F2N2OS2 — CID 135398888

IUPAC3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccc(F)cc2F)sc(=S)n1C1CCCCC1
InChIInChI=1S/C16H16F2N2OS2/c17-10-6-7-13(12(18)8-10)19-9-14-15(21)20(16(22)23-14)11-4-2-1-3-5-11/h6-9,11,21H,1-5H2/b19-9+
InChIKeyYFZMZEHYNLZWKF-DJKKODMXSA-N
MW354.45 g/mol
LogP5.52
Rot. Bonds3

About 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione

3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135398888) has the molecular formula C16H16F2N2OS2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135398888
Molecular FormulaC16H16F2N2OS2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccc(F)cc2F)sc(=S)n1C1CCCCC1
InChIInChI=1S/C16H16F2N2OS2/c17-10-6-7-13(12(18)8-10)19-9-14-15(21)20(16(22)23-14)11-4-2-1-3-5-11/h6-9,11,21H,1-5H2/b19-9+
InChIKeyYFZMZEHYNLZWKF-DJKKODMXSA-N
XLogP5.52
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolidinone, 3-ethyl-5-[(phenylamino)methylene]-2-thioxo-
CID 170221
5-[(Phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1870876
5-(Anilinomethylene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 1215260
(5Z)-5-(anilinomethylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4274100
3-Butyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451622
5-(5-Anilino-2,4-pentadienylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 135400446
3-Ethyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451167
5-(5-Anilino-2,4-pentadien-1-ylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 2828963
3-Ethyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115051
3-Butyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115052
5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 137068979
(5E)-5-{[(4-fluorophenyl)amino]methylidene}-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 3472524

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione (CID 135398888) is 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccc(F)cc2F)sc(=S)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is YFZMZEHYNLZWKF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H16F2N2OS2/c17-10-6-7-13(12(18)8-10)19-9-14-15(21)20(16(22)23-14)11-4-2-1-3-5-11/h6-9,11,21H,1-5H2/b19-9+.
What are the key properties of 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 354.45 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135398888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).