[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

C20H24ClN5S — CID 76572291

IUPAC[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccccc1)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5S/c1-15(16-5-3-2-4-6-16)25-9-11-26(12-10-25)18-8-7-17(19(21)13-18)14-23-24-20(22)27/h2-8,13-15H,9-12H2,1H3,(H3,22,24,27)
InChIKeyXIPXGEGPZBFAMF-UHFFFAOYSA-N
MW401.97 g/mol
LogP3.39
Rot. Bonds5

About [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572291) has the molecular formula C20H24ClN5S and a molecular weight of 401.97 g/mol. Its IUPAC name is [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572291
Molecular FormulaC20H24ClN5S
Molecular Weight401.97 g/mol
Exact Mass401.14
IUPAC Name[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccccc1)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5S/c1-15(16-5-3-2-4-6-16)25-9-11-26(12-10-25)18-8-7-17(19(21)13-18)14-23-24-20(22)27/h2-8,13-15H,9-12H2,1H3,(H3,22,24,27)
InChIKeyXIPXGEGPZBFAMF-UHFFFAOYSA-N
XLogP3.39
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 53.39
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

[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572646
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
CID 168535351
1-(3,4-dichlorophenyl)-4-(1-phenylethyl)piperazine;dihydrochloride
CID 138111695
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572033
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169382917
[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572007
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
4-[1-(4-phenylpiperazin-1-yl)ethyl]phenol
CID 82957492

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572291) is [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is CC(c1ccccc1)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1.
What is the InChIKey of [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is XIPXGEGPZBFAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5S/c1-15(16-5-3-2-4-6-16)25-9-11-26(12-10-25)18-8-7-17(19(21)13-18)14-23-24-20(22)27/h2-8,13-15H,9-12H2,1H3,(H3,22,24,27).
What are the key properties of [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 401.97 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).