N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

C12H12F4N2OS2 — CID 88765778

IUPACN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)C(F)(F)Oc1cccc(NC(=S)N2CCSC2)c1
InChIInChI=1S/C12H12F4N2OS2/c13-10(14)12(15,16)19-9-3-1-2-8(6-9)17-11(20)18-4-5-21-7-18/h1-3,6,10H,4-5,7H2,(H,17,20)
InChIKeyPPBWCMHFMOTSGK-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.63
Rot. Bonds4

About N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 88765778) has the molecular formula C12H12F4N2OS2 and a molecular weight of 340.37 g/mol. Its IUPAC name is N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
PubChem CID88765778
Molecular FormulaC12H12F4N2OS2
Molecular Weight340.37 g/mol
Exact Mass340.03
IUPAC NameN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESFC(F)C(F)(F)Oc1cccc(NC(=S)N2CCSC2)c1
InChIInChI=1S/C12H12F4N2OS2/c13-10(14)12(15,16)19-9-3-1-2-8(6-9)17-11(20)18-4-5-21-7-18/h1-3,6,10H,4-5,7H2,(H,17,20)
InChIKeyPPBWCMHFMOTSGK-UHFFFAOYSA-N
XLogP3.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 12784266
ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
CID 4669279
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 17171499
2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 88765200
cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 40535923
N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 1080923
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyanamide
CID 90187561
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 88765778) is N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is FC(F)C(F)(F)Oc1cccc(NC(=S)N2CCSC2)c1.
What is the InChIKey of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is PPBWCMHFMOTSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2OS2/c13-10(14)12(15,16)19-9-3-1-2-8(6-9)17-11(20)18-4-5-21-7-18/h1-3,6,10H,4-5,7H2,(H,17,20).
What are the key properties of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?
N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 340.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 88765778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).