[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea

C24H30ClFN6S — CID 76572524

IUPAC[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3Cl)CC2)cc1N1CCCCC1
InChIInChI=1S/C24H30ClFN6S/c25-20-7-3-2-6-18(20)17-30-10-12-32(13-11-30)23-15-22(31-8-4-1-5-9-31)19(14-21(23)26)16-28-29-24(27)33/h2-3,6-7,14-16H,1,4-5,8-13,17H2,(H3,27,29,33)
InChIKeyITQANBCMCNIUBR-UHFFFAOYSA-N
MW489.06 g/mol
LogP3.96
Rot. Bonds6

About [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea

[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea (PubChem CID 76572524) has the molecular formula C24H30ClFN6S and a molecular weight of 489.06 g/mol. Its IUPAC name is [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
PubChem CID76572524
Molecular FormulaC24H30ClFN6S
Molecular Weight489.06 g/mol
Exact Mass488.19
IUPAC Name[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3Cl)CC2)cc1N1CCCCC1
InChIInChI=1S/C24H30ClFN6S/c25-20-7-3-2-6-18(20)17-30-10-12-32(13-11-30)23-15-22(31-8-4-1-5-9-31)19(14-21(23)26)16-28-29-24(27)33/h2-3,6-7,14-16H,1,4-5,8-13,17H2,(H3,27,29,33)
InChIKeyITQANBCMCNIUBR-UHFFFAOYSA-N
XLogP3.96
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 53.96
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-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 76572687
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90866303
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518
[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572534
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572033

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea (CID 76572524) is [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3Cl)CC2)cc1N1CCCCC1.
What is the InChIKey of [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea?
The InChIKey is ITQANBCMCNIUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6S/c25-20-7-3-2-6-18(20)17-30-10-12-32(13-11-30)23-15-22(31-8-4-1-5-9-31)19(14-21(23)26)16-28-29-24(27)33/h2-3,6-7,14-16H,1,4-5,8-13,17H2,(H3,27,29,33).
What are the key properties of [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea?
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea has a molecular weight of 489.06 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).