N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide

C17H15F3N2OS2 — CID 5235234

IUPACN-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H15F3N2OS2/c1-23-12-4-2-11(3-5-12)21-17(24)22-6-7-25-16(22)15-13(19)8-10(18)9-14(15)20/h2-5,8-9,16H,6-7H2,1H3,(H,21,24)
InChIKeyCBAAJWXUQMDVRO-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.56
Rot. Bonds3

About N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide

N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide (PubChem CID 5235234) has the molecular formula C17H15F3N2OS2 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide
PubChem CID5235234
Molecular FormulaC17H15F3N2OS2
Molecular Weight384.45 g/mol
Exact Mass384.06
IUPAC NameN-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H15F3N2OS2/c1-23-12-4-2-11(3-5-12)21-17(24)22-6-7-25-16(22)15-13(19)8-10(18)9-14(15)20/h2-5,8-9,16H,6-7H2,1H3,(H,21,24)
InChIKeyCBAAJWXUQMDVRO-UHFFFAOYSA-N
XLogP4.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 4766744
2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3440712
(2S)-N-(4-methoxyphenyl)-2-methyl-1,3-thiazolidine-3-carboxamide
CID 7423405
N-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 3381826
(2S)-N-(2,4-difluorophenyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025606
(2S)-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1028921
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
2-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 4572724
(2R)-N-(4-chlorophenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
CID 778002
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide (CID 5235234) is N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide is COc1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide?
The InChIKey is CBAAJWXUQMDVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS2/c1-23-12-4-2-11(3-5-12)21-17(24)22-6-7-25-16(22)15-13(19)8-10(18)9-14(15)20/h2-5,8-9,16H,6-7H2,1H3,(H,21,24).
What are the key properties of N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide?
N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide has a molecular weight of 384.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 5235234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).