4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane

C25H42F3N3S — CID 142007027

IUPAC4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane
SMILESCC.CC.CC.CCCCN1/C(=N/c2ccc(C#N)cc2C(F)(F)F)SCC1CC(C)C
InChIInChI=1S/C19H24F3N3S.3C2H6/c1-4-5-8-25-15(9-13(2)3)12-26-18(25)24-17-7-6-14(11-23)10-16(17)19(20,21)22;3*1-2/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3;3*1-2H3/b24-18-;;;
InChIKeyCFUBEDGOQPFANU-LMANTMIESA-N
MW473.69 g/mol
LogP8.91
Rot. Bonds6

About 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane

4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane (PubChem CID 142007027) has the molecular formula C25H42F3N3S and a molecular weight of 473.69 g/mol. Its IUPAC name is 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane.

Molecular Properties

Compound Name4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane
PubChem CID142007027
Molecular FormulaC25H42F3N3S
Molecular Weight473.69 g/mol
Exact Mass473.31
IUPAC Name4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane
SMILESCC.CC.CC.CCCCN1/C(=N/c2ccc(C#N)cc2C(F)(F)F)SCC1CC(C)C
InChIInChI=1S/C19H24F3N3S.3C2H6/c1-4-5-8-25-15(9-13(2)3)12-26-18(25)24-17-7-6-14(11-23)10-16(17)19(20,21)22;3*1-2/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3;3*1-2H3/b24-18-;;;
InChIKeyCFUBEDGOQPFANU-LMANTMIESA-N
XLogP8.91
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane?
The IUPAC name of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane (CID 142007027) is 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane.
What is the SMILES notation for 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane?
The canonical SMILES for 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane is CC.CC.CC.CCCCN1/C(=N/c2ccc(C#N)cc2C(F)(F)F)SCC1CC(C)C.
What is the InChIKey of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane?
The InChIKey is CFUBEDGOQPFANU-LMANTMIESA-N. The full InChI is InChI=1S/C19H24F3N3S.3C2H6/c1-4-5-8-25-15(9-13(2)3)12-26-18(25)24-17-7-6-14(11-23)10-16(17)19(20,21)22;3*1-2/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3;3*1-2H3/b24-18-;;;.
What are the key properties of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane?
4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane has a molecular weight of 473.69 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;ethane is sourced from PubChem (CID 142007027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).