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

C20H23F2N5S — CID 76572021

IUPAC[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(CN2CCN(c3cc(F)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C20H23F2N5S/c1-14-3-2-4-15(9-14)13-26-5-7-27(8-6-26)19-11-17(21)16(10-18(19)22)12-24-25-20(23)28/h2-4,9-12H,5-8,13H2,1H3,(H3,23,25,28)
InChIKeyWNYUNXUSXSGDSB-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.76
Rot. Bonds5

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

[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572021) has the molecular formula C20H23F2N5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572021
Molecular FormulaC20H23F2N5S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(CN2CCN(c3cc(F)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C20H23F2N5S/c1-14-3-2-4-15(9-14)13-26-5-7-27(8-6-26)19-11-17(21)16(10-18(19)22)12-24-25-20(23)28/h2-4,9-12H,5-8,13H2,1H3,(H3,23,25,28)
InChIKeyWNYUNXUSXSGDSB-UHFFFAOYSA-N
XLogP2.76
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.76
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

[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572627
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91288592
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
[[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
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572021) is [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is Cc1cccc(CN2CCN(c3cc(F)c(C=NNC(N)=S)cc3F)CC2)c1.
What is the InChIKey of [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is WNYUNXUSXSGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5S/c1-14-3-2-4-15(9-14)13-26-5-7-27(8-6-26)19-11-17(21)16(10-18(19)22)12-24-25-20(23)28/h2-4,9-12H,5-8,13H2,1H3,(H3,23,25,28).
What are the key properties of [[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 403.50 g/mol, XLogP of 2.76, 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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).