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

C17H14BrF3N2S2 — CID 1043560

IUPAC(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCS[C@H]2c2ccc(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)/t15-/m0/s1
InChIKeyDROWEFDSJWWLCA-HNNXBMFYSA-N
MW447.35 g/mol
LogP5.91
Rot. Bonds2

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

(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 1043560) has the molecular formula C17H14BrF3N2S2 and a molecular weight of 447.35 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
PubChem CID1043560
Molecular FormulaC17H14BrF3N2S2
Molecular Weight447.35 g/mol
Exact Mass445.97
IUPAC Name(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCS[C@H]2c2ccc(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)/t15-/m0/s1
InChIKeyDROWEFDSJWWLCA-HNNXBMFYSA-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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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328975
(2R)-2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7328540
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
CID 12783516
2-(4-bromophenyl)-N-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328956
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4107138
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4284700
2-(3-phenoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4069010
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
(2S)-N-(3,4-difluorophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028933
N-(3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4088572
2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
CID 21320189
(2S)-N-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7419036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 1043560) is (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCS[C@H]2c2ccc(Br)cc2)c1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is DROWEFDSJWWLCA-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
(2S)-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 (2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 1043560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).