4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile

C16H18F3N3S — CID 59113076

IUPAC4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)[C@H]1CS/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)N1C
InChIInChI=1S/C16H18F3N3S/c1-4-10(2)14-9-23-15(22(14)3)21-12-6-5-11(8-20)13(7-12)16(17,18)19/h5-7,10,14H,4,9H2,1-3H3/b21-15+/t10?,14-/m1/s1
InChIKeyKJEYSCJIKSZTGF-OWBOHLGYSA-N
MW341.40 g/mol
LogP4.66
Rot. Bonds3

About 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile

4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 59113076) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID59113076
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)[C@H]1CS/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)N1C
InChIInChI=1S/C16H18F3N3S/c1-4-10(2)14-9-23-15(22(14)3)21-12-6-5-11(8-20)13(7-12)16(17,18)19/h5-7,10,14H,4,9H2,1-3H3/b21-15+/t10?,14-/m1/s1
InChIKeyKJEYSCJIKSZTGF-OWBOHLGYSA-N
XLogP4.66
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile (CID 59113076) is 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile is CCC(C)[C@H]1CS/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)N1C.
What is the InChIKey of 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KJEYSCJIKSZTGF-OWBOHLGYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-4-10(2)14-9-23-15(22(14)3)21-12-6-5-11(8-20)13(7-12)16(17,18)19/h5-7,10,14H,4,9H2,1-3H3/b21-15+/t10?,14-/m1/s1.
What are the key properties of 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 341.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59113076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).