[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea

C21H25F2N5S — CID 90746691

IUPAC[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)N1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25F2N5S/c1-14(2)28-9-8-27(13-20(28)15-6-4-3-5-7-15)19-11-17(22)16(10-18(19)23)12-25-26-21(24)29/h3-7,10-12,14,20H,8-9,13H2,1-2H3,(H3,24,26,29)/t20-/m0/s1
InChIKeyVUIFGKHWNHUHSE-FQEVSTJZSA-N
MW417.53 g/mol
LogP3.40
Rot. Bonds5

About [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea

[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 90746691) has the molecular formula C21H25F2N5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID90746691
Molecular FormulaC21H25F2N5S
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC Name[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(C)N1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25F2N5S/c1-14(2)28-9-8-27(13-20(28)15-6-4-3-5-7-15)19-11-17(22)16(10-18(19)23)12-25-26-21(24)29/h3-7,10-12,14,20H,8-9,13H2,1-2H3,(H3,24,26,29)/t20-/m0/s1
InChIKeyVUIFGKHWNHUHSE-FQEVSTJZSA-N
XLogP3.40
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[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-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91242614
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91165637
[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 76572687
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 91140286
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea (CID 90746691) is [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea is CC(C)N1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is VUIFGKHWNHUHSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25F2N5S/c1-14(2)28-9-8-27(13-20(28)15-6-4-3-5-7-15)19-11-17(22)16(10-18(19)23)12-25-26-21(24)29/h3-7,10-12,14,20H,8-9,13H2,1-2H3,(H3,24,26,29)/t20-/m0/s1.
What are the key properties of [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 417.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 90746691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).