[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C25H25F2N5S — CID 91423213

IUPAC[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@H](c3ccccc3)C2)cc1F
InChIInChI=1S/C25H25F2N5S/c26-21-14-23(22(27)13-20(21)15-29-30-25(28)33)32-12-11-31(16-18-7-3-1-4-8-18)24(17-32)19-9-5-2-6-10-19/h1-10,13-15,24H,11-12,16-17H2,(H3,28,30,33)/t24-/m0/s1
InChIKeyIKWNRQIFEBLSDJ-DEOSSOPVSA-N
MW465.57 g/mol
LogP4.20
Rot. Bonds6

About [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 91423213) has the molecular formula C25H25F2N5S and a molecular weight of 465.57 g/mol. Its IUPAC name is [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID91423213
Molecular FormulaC25H25F2N5S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Name[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@H](c3ccccc3)C2)cc1F
InChIInChI=1S/C25H25F2N5S/c26-21-14-23(22(27)13-20(21)15-29-30-25(28)33)32-12-11-31(16-18-7-3-1-4-8-18)24(17-32)19-9-5-2-6-10-19/h1-10,13-15,24H,11-12,16-17H2,(H3,28,30,33)/t24-/m0/s1
InChIKeyIKWNRQIFEBLSDJ-DEOSSOPVSA-N
XLogP4.20
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 91423213) is [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@H](c3ccccc3)C2)cc1F.
What is the InChIKey of [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is IKWNRQIFEBLSDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F2N5S/c26-21-14-23(22(27)13-20(21)15-29-30-25(28)33)32-12-11-31(16-18-7-3-1-4-8-18)24(17-32)19-9-5-2-6-10-19/h1-10,13-15,24H,11-12,16-17H2,(H3,28,30,33)/t24-/m0/s1.
What are the key properties of [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 465.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91423213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).