N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide

C25H20F5N3OS — CID 3763434

IUPACN-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20F5N3OS/c26-18-19(27)21(29)23(22(30)20(18)28)32-11-13-33(14-12-32)25(35)31-24(34)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,31,34,35)
InChIKeyDLMLWBVWIVEHSC-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.74
Rot. Bonds4

About N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide

N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide (PubChem CID 3763434) has the molecular formula C25H20F5N3OS and a molecular weight of 505.51 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
PubChem CID3763434
Molecular FormulaC25H20F5N3OS
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC NameN-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20F5N3OS/c26-18-19(27)21(29)23(22(30)20(18)28)32-11-13-33(14-12-32)25(35)31-24(34)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,31,34,35)
InChIKeyDLMLWBVWIVEHSC-UHFFFAOYSA-N
XLogP4.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 17110283
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 4681252
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081241
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide (CID 3763434) is N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The InChIKey is DLMLWBVWIVEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3OS/c26-18-19(27)21(29)23(22(30)20(18)28)32-11-13-33(14-12-32)25(35)31-24(34)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,31,34,35).
What are the key properties of N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide has a molecular weight of 505.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 3763434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).