2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one

C14H22F2N2OS — CID 136503077

IUPAC2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC[C@@H]1C[C@H](/N=C2\NC(=O)C(C(C)C)S2)CCC1(F)F
InChIInChI=1S/C14H22F2N2OS/c1-4-9-7-10(5-6-14(9,15)16)17-13-18-12(19)11(20-13)8(2)3/h8-11H,4-7H2,1-3H3,(H,17,18,19)/t9-,10-,11?/m1/s1
InChIKeyQMEXIBNEWWVUOX-DIOIDXFWSA-N
MW304.41 g/mol
LogP3.44
Rot. Bonds3

About 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one

2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 136503077) has the molecular formula C14H22F2N2OS and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID136503077
Molecular FormulaC14H22F2N2OS
Molecular Weight304.41 g/mol
Exact Mass304.14
IUPAC Name2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC[C@@H]1C[C@H](/N=C2\NC(=O)C(C(C)C)S2)CCC1(F)F
InChIInChI=1S/C14H22F2N2OS/c1-4-9-7-10(5-6-14(9,15)16)17-13-18-12(19)11(20-13)8(2)3/h8-11H,4-7H2,1-3H3,(H,17,18,19)/t9-,10-,11?/m1/s1
InChIKeyQMEXIBNEWWVUOX-DIOIDXFWSA-N
XLogP3.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(5S)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989197
(5R)-2-[(5,5-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989223
2-(5,5-Difluorocyclooctyl)imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989226
(5R)-5-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989254
2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989281
2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135989295
2-[(5,5-Difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989315
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 135989350
(5S)-5-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989419
2-[(5,5-Difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989437

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one (CID 136503077) is 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one is CC[C@@H]1C[C@H](/N=C2\NC(=O)C(C(C)C)S2)CCC1(F)F.
What is the InChIKey of 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is QMEXIBNEWWVUOX-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H22F2N2OS/c1-4-9-7-10(5-6-14(9,15)16)17-13-18-12(19)11(20-13)8(2)3/h8-11H,4-7H2,1-3H3,(H,17,18,19)/t9-,10-,11?/m1/s1.
What are the key properties of 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one?
2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 304.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136503077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).