3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C25H21F5N4OS — CID 17318233

IUPAC3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1
InChIInChI=1S/C25H21F5N4OS/c1-14-3-2-4-15(13-14)24(35)32-25(36)31-16-5-7-17(8-6-16)33-9-11-34(12-10-33)23-21(29)19(27)18(26)20(28)22(23)30/h2-8,13H,9-12H2,1H3,(H2,31,32,35,36)
InChIKeyYZTPXRRLCVIBPG-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.14
Rot. Bonds4

About 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17318233) has the molecular formula C25H21F5N4OS and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17318233
Molecular FormulaC25H21F5N4OS
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1
InChIInChI=1S/C25H21F5N4OS/c1-14-3-2-4-15(13-14)24(35)32-25(36)31-16-5-7-17(8-6-16)33-9-11-34(12-10-33)23-21(29)19(27)18(26)20(28)22(23)30/h2-8,13H,9-12H2,1H3,(H2,31,32,35,36)
InChIKeyYZTPXRRLCVIBPG-UHFFFAOYSA-N
XLogP5.14
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318228
3-chloro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318223
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
4-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318229
N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 3577001
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17318284
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17318233) is 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1.
What is the InChIKey of 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is YZTPXRRLCVIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4OS/c1-14-3-2-4-15(13-14)24(35)32-25(36)31-16-5-7-17(8-6-16)33-9-11-34(12-10-33)23-21(29)19(27)18(26)20(28)22(23)30/h2-8,13H,9-12H2,1H3,(H2,31,32,35,36).
What are the key properties of 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 520.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17318233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).