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

C19H24F3N3S — CID 142007028

IUPAC4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
SMILESCCCCN1/C(=N/c2ccc(C#N)cc2C(F)(F)F)SCC1CC(C)C
InChIInChI=1S/C19H24F3N3S/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/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3/b24-18-
InChIKeyDFWQTFMRKIMWOY-MOHJPFBDSA-N
MW383.48 g/mol
LogP5.83
Rot. Bonds6

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

4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 142007028) has the molecular formula C19H24F3N3S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID142007028
Molecular FormulaC19H24F3N3S
Molecular Weight383.48 g/mol
Exact Mass383.16
IUPAC Name4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
SMILESCCCCN1/C(=N/c2ccc(C#N)cc2C(F)(F)F)SCC1CC(C)C
InChIInChI=1S/C19H24F3N3S/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/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3/b24-18-
InChIKeyDFWQTFMRKIMWOY-MOHJPFBDSA-N
XLogP5.83
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
CID 2804508
methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate;hydroiodide
CID 2804507
4-[[5-Ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile
CID 15679898
3-[[5-Ethyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]amino]benzonitrile
CID 15679906
1-cyclopentyl-N-[4-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316255
1-cyclopentyl-N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316504
(4S)-2-(4-cyano-3-(trifluoromethyl)phenylimino)-4-(2-butyl)-3-isobutyl-1,3-thiazolidine
CID 57068062
(4S)-2-(4-cyano-2-(trifluoromethyl)phenylimino)-4-isobutyl-1,3-thiazolidine
CID 57085317
(4S)-2-(4-fluoro-2-methylphenylimino)-3,4-diisobutyl-1,3-thiazolidine
CID 57103108
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
CID 57222564
4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-2-(trifluoromethyl)benzonitrile
CID 59113076
4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
CID 59113153

Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile (CID 142007028) is 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile is 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?
The InChIKey is DFWQTFMRKIMWOY-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H24F3N3S/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/h6-7,10,13,15H,4-5,8-9,12H2,1-3H3/b24-18-.
What are the key properties of 4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
4-[[3-butyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.83, 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 is sourced from PubChem (CID 142007028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).