5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

C18H16F3N3S2 — CID 12784267

IUPAC5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C18H16F3N3S2/c1-12-11-24(17(26-12)23-14-7-3-2-4-8-14)16(25)22-15-9-5-6-13(10-15)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,25)/b23-17-
InChIKeyZUNDJEAZIBKEAS-QJOMJCCJSA-N
MW395.48 g/mol
LogP5.53
Rot. Bonds2

About 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 12784267) has the molecular formula C18H16F3N3S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound Name5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
PubChem CID12784267
Molecular FormulaC18H16F3N3S2
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC Name5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C18H16F3N3S2/c1-12-11-24(17(26-12)23-14-7-3-2-4-8-14)16(25)22-15-9-5-6-13(10-15)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,25)/b23-17-
InChIKeyZUNDJEAZIBKEAS-QJOMJCCJSA-N
XLogP5.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 12784267) is 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is CC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)/C(=N/c2ccccc2)S1.
What is the InChIKey of 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is ZUNDJEAZIBKEAS-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H16F3N3S2/c1-12-11-24(17(26-12)23-14-7-3-2-4-8-14)16(25)22-15-9-5-6-13(10-15)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,25)/b23-17-.
What are the key properties of 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 395.48 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenylimino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 12784267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).