[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C20H22ClF2N5S — CID 76572687

IUPAC[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCC(NCc3ccccc3Cl)CC2)cc1F
InChIInChI=1S/C20H22ClF2N5S/c21-16-4-2-1-3-13(16)11-25-15-5-7-28(8-6-15)19-10-17(22)14(9-18(19)23)12-26-27-20(24)29/h1-4,9-10,12,15,25H,5-8,11H2,(H3,24,27,29)
InChIKeyKGSWVWSXXFSKOD-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.54
Rot. Bonds6

About [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 76572687) has the molecular formula C20H22ClF2N5S and a molecular weight of 437.95 g/mol. Its IUPAC name is [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID76572687
Molecular FormulaC20H22ClF2N5S
Molecular Weight437.95 g/mol
Exact Mass437.13
IUPAC Name[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCC(NCc3ccccc3Cl)CC2)cc1F
InChIInChI=1S/C20H22ClF2N5S/c21-16-4-2-1-3-13(16)11-25-15-5-7-28(8-6-15)19-10-17(22)14(9-18(19)23)12-26-27-20(24)29/h1-4,9-10,12,15,25H,5-8,11H2,(H3,24,27,29)
InChIKeyKGSWVWSXXFSKOD-UHFFFAOYSA-N
XLogP3.54
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.54
H-Bond Donors ≤ 53
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'}

Analyze [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 76572258
[[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-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91165637
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90930684
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 142921624

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 76572687) is [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCC(NCc3ccccc3Cl)CC2)cc1F.
What is the InChIKey of [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is KGSWVWSXXFSKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5S/c21-16-4-2-1-3-13(16)11-25-15-5-7-28(8-6-15)19-10-17(22)14(9-18(19)23)12-26-27-20(24)29/h1-4,9-10,12,15,25H,5-8,11H2,(H3,24,27,29).
What are the key properties of [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 437.95 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).