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

C27H28F3N5OS — CID 91140286

IUPAC[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@@H](COCc3ccccc3)C2)cc1F
InChIInChI=1S/C27H28F3N5OS/c28-22-8-6-19(7-9-22)15-34-10-11-35(16-23(34)18-36-17-20-4-2-1-3-5-20)26-13-24(29)21(12-25(26)30)14-32-33-27(31)37/h1-9,12-14,23H,10-11,15-18H2,(H3,31,33,37)/t23-/m1/s1
InChIKeyNQJNMUAEQPSJJR-HSZRJFAPSA-N
MW527.62 g/mol
LogP4.18
Rot. Bonds9

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

[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 91140286) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID91140286
Molecular FormulaC27H28F3N5OS
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@@H](COCc3ccccc3)C2)cc1F
InChIInChI=1S/C27H28F3N5OS/c28-22-8-6-19(7-9-22)15-34-10-11-35(16-23(34)18-36-17-20-4-2-1-3-5-20)26-13-24(29)21(12-25(26)30)14-32-33-27(31)37/h1-9,12-14,23H,10-11,15-18H2,(H3,31,33,37)/t23-/m1/s1
InChIKeyNQJNMUAEQPSJJR-HSZRJFAPSA-N
XLogP4.18
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.18
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'}

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Related Compounds

[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91242614
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90930684
[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[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
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[(E)-[4-[(1S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 142921613
[[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

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 91140286) is [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccc(F)cc3)[C@@H](COCc3ccccc3)C2)cc1F.
What is the InChIKey of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is NQJNMUAEQPSJJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c28-22-8-6-19(7-9-22)15-34-10-11-35(16-23(34)18-36-17-20-4-2-1-3-5-20)26-13-24(29)21(12-25(26)30)14-32-33-27(31)37/h1-9,12-14,23H,10-11,15-18H2,(H3,31,33,37)/t23-/m1/s1.
What are the key properties of [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 527.62 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 91140286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).