[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

C18H20F2N6S — CID 76572512

IUPAC[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccn3)CC2)cc1F
InChIInChI=1S/C18H20F2N6S/c19-15-10-17(16(20)9-13(15)11-23-24-18(21)27)26-7-5-25(6-8-26)12-14-3-1-2-4-22-14/h1-4,9-11H,5-8,12H2,(H3,21,24,27)
InChIKeyAGBUZJYATZKVGQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.85
Rot. Bonds5

About [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572512) has the molecular formula C18H20F2N6S and a molecular weight of 390.46 g/mol. Its IUPAC name is [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572512
Molecular FormulaC18H20F2N6S
Molecular Weight390.46 g/mol
Exact Mass390.14
IUPAC Name[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccn3)CC2)cc1F
InChIInChI=1S/C18H20F2N6S/c19-15-10-17(16(20)9-13(15)11-23-24-18(21)27)26-7-5-25(6-8-26)12-14-3-1-2-4-22-14/h1-4,9-11H,5-8,12H2,(H3,21,24,27)
InChIKeyAGBUZJYATZKVGQ-UHFFFAOYSA-N
XLogP1.85
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.85
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

[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571919
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[[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-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90930684
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 76572258
[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90866303

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572512) is [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccn3)CC2)cc1F.
What is the InChIKey of [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is AGBUZJYATZKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6S/c19-15-10-17(16(20)9-13(15)11-23-24-18(21)27)26-7-5-25(6-8-26)12-14-3-1-2-4-22-14/h1-4,9-11H,5-8,12H2,(H3,21,24,27).
What are the key properties of [[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 390.46 g/mol, XLogP of 1.85, 5 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-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).