[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea

C25H24F3N5S — CID 90930684

IUPAC[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@H](c3ccccc3)C2)cc1F
InChIInChI=1S/C25H24F3N5S/c26-20-8-6-17(7-9-20)15-32-10-11-33(16-24(32)18-4-2-1-3-5-18)23-13-21(27)19(12-22(23)28)14-30-31-25(29)34/h1-9,12-14,24H,10-11,15-16H2,(H3,29,31,34)/t24-/m0/s1
InChIKeyVZXAKCVAZWFZIH-DEOSSOPVSA-N
MW483.56 g/mol
LogP4.33
Rot. Bonds6

About [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea

[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 90930684) has the molecular formula C25H24F3N5S and a molecular weight of 483.56 g/mol. Its IUPAC name is [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID90930684
Molecular FormulaC25H24F3N5S
Molecular Weight483.56 g/mol
Exact Mass483.17
IUPAC Name[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@H](c3ccccc3)C2)cc1F
InChIInChI=1S/C25H24F3N5S/c26-20-8-6-17(7-9-20)15-32-10-11-33(16-24(32)18-4-2-1-3-5-18)23-13-21(27)19(12-22(23)28)14-30-31-25(29)34/h1-9,12-14,24H,10-11,15-16H2,(H3,29,31,34)/t24-/m0/s1
InChIKeyVZXAKCVAZWFZIH-DEOSSOPVSA-N
XLogP4.33
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.33
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-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 91140286
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91242614
[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91089075
[[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-[(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-[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
[(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 142921613

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea (CID 90930684) is [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@H](c3ccccc3)C2)cc1F.
What is the InChIKey of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is VZXAKCVAZWFZIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F3N5S/c26-20-8-6-17(7-9-20)15-32-10-11-33(16-24(32)18-4-2-1-3-5-18)23-13-21(27)19(12-22(23)28)14-30-31-25(29)34/h1-9,12-14,24H,10-11,15-16H2,(H3,29,31,34)/t24-/m0/s1.
What are the key properties of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 483.56 g/mol, XLogP of 4.33, 6 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)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 90930684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).