2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

C17H14BrF3N2S2 — CID 4540137

IUPAC2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCSC2c2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrF3N2S2/c18-13-6-4-11(5-7-13)15-23(8-9-25-15)16(24)22-14-3-1-2-12(10-14)17(19,20)21/h1-7,10,15H,8-9H2,(H,22,24)
InChIKeyDROWEFDSJWWLCA-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.91
Rot. Bonds2

About 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 4540137) has the molecular formula C17H14BrF3N2S2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
PubChem CID4540137
Molecular FormulaC17H14BrF3N2S2
Molecular Weight447.35 g/mol
Exact Mass445.97
IUPAC Name2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCSC2c2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrF3N2S2/c18-13-6-4-11(5-7-13)15-23(8-9-25-15)16(24)22-14-3-1-2-12(10-14)17(19,20)21/h1-7,10,15H,8-9H2,(H,22,24)
InChIKeyDROWEFDSJWWLCA-UHFFFAOYSA-N
XLogP5.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 4540137) is 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCSC2c2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is DROWEFDSJWWLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2S2/c18-13-6-4-11(5-7-13)15-23(8-9-25-15)16(24)22-14-3-1-2-12(10-14)17(19,20)21/h1-7,10,15H,8-9H2,(H,22,24).
What are the key properties of 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 447.35 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 4540137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).