[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea

C22H24F5N5OS — CID 76572258

IUPAC[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCN(Cc1ccccc1OC(F)(F)F)C1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C22H24F5N5OS/c1-31(13-14-4-2-3-5-20(14)33-22(25,26)27)16-6-8-32(9-7-16)19-11-17(23)15(10-18(19)24)12-29-30-21(28)34/h2-5,10-12,16H,6-9,13H2,1H3,(H3,28,30,34)
InChIKeyKFRYYHVCMBQOTP-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.13
Rot. Bonds7

About [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea

[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572258) has the molecular formula C22H24F5N5OS and a molecular weight of 501.53 g/mol. Its IUPAC name is [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572258
Molecular FormulaC22H24F5N5OS
Molecular Weight501.53 g/mol
Exact Mass501.16
IUPAC Name[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCN(Cc1ccccc1OC(F)(F)F)C1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C22H24F5N5OS/c1-31(13-14-4-2-3-5-20(14)33-22(25,26)27)16-6-8-32(9-7-16)19-11-17(23)15(10-18(19)24)12-29-30-21(28)34/h2-5,10-12,16H,6-9,13H2,1H3,(H3,28,30,34)
InChIKeyKFRYYHVCMBQOTP-UHFFFAOYSA-N
XLogP4.13
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 142921624
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91504424
[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91265250
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90930684
[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91288592
[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91411054

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea (CID 76572258) is [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea is CN(Cc1ccccc1OC(F)(F)F)C1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)CC1.
What is the InChIKey of [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is KFRYYHVCMBQOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N5OS/c1-31(13-14-4-2-3-5-20(14)33-22(25,26)27)16-6-8-32(9-7-16)19-11-17(23)15(10-18(19)24)12-29-30-21(28)34/h2-5,10-12,16H,6-9,13H2,1H3,(H3,28,30,34).
What are the key properties of [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 501.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).