2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one

C13H21FN2OS — CID 143147102

IUPAC2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N/C2CCC(F)C(C)C2)NC1=O
InChIInChI=1S/C13H21FN2OS/c1-7(2)11-12(17)16-13(18-11)15-9-4-5-10(14)8(3)6-9/h7-11H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyLXTTYSLNPMWBTB-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.76
Rot. Bonds2

About 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one

2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 143147102) has the molecular formula C13H21FN2OS and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID143147102
Molecular FormulaC13H21FN2OS
Molecular Weight272.39 g/mol
Exact Mass272.14
IUPAC Name2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1S/C(=N/C2CCC(F)C(C)C2)NC1=O
InChIInChI=1S/C13H21FN2OS/c1-7(2)11-12(17)16-13(18-11)15-9-4-5-10(14)8(3)6-9/h7-11H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyLXTTYSLNPMWBTB-UHFFFAOYSA-N
XLogP2.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.76
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

2-(Cyclohexylamino)-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783315
2-(Cyclohexylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783316
2-[(Cyclohexylmethyl)amino]-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783317
2-[(Cyclohexylmethyl)amino]-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783318
(5S)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890088
2-(bicyclo[2.2.1]hept-2-ylamino)-5-isopropyl-1,3-thiazol-4(5H)-one
CID 135989846
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890076
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890077
(5R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890078
(5R)-2-(cycloheptylamino)-5-(cyclohexylmethyl)-1,3-thiazol-4(5H)-one
CID 135428229
(5R)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989101
(5R)-2-[(1-fluorocyclohexyl)methylimino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989108

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one (CID 143147102) is 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)C1S/C(=N/C2CCC(F)C(C)C2)NC1=O.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is LXTTYSLNPMWBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2OS/c1-7(2)11-12(17)16-13(18-11)15-9-4-5-10(14)8(3)6-9/h7-11H,4-6H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one?
2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 272.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylcyclohexyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 143147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).