[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

C19H21Cl2N5S — CID 76572544

IUPAC[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C19H21Cl2N5S/c20-16-3-1-2-14(10-16)13-25-6-8-26(9-7-25)17-5-4-15(18(21)11-17)12-23-24-19(22)27/h1-5,10-12H,6-9,13H2,(H3,22,24,27)
InChIKeySQSDWWRAQZVKGJ-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.48
Rot. Bonds5

About [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572544) has the molecular formula C19H21Cl2N5S and a molecular weight of 422.39 g/mol. Its IUPAC name is [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572544
Molecular FormulaC19H21Cl2N5S
Molecular Weight422.39 g/mol
Exact Mass421.09
IUPAC Name[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C19H21Cl2N5S/c20-16-3-1-2-14(10-16)13-25-6-8-26(9-7-25)17-5-4-15(18(21)11-17)12-23-24-19(22)27/h1-5,10-12H,6-9,13H2,(H3,22,24,27)
InChIKeySQSDWWRAQZVKGJ-UHFFFAOYSA-N
XLogP3.48
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.48
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

[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572033
[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572291
tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
CID 168535351
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 170856300
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea
CID 142921501
[[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-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572544) is [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl.
What is the InChIKey of [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is SQSDWWRAQZVKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5S/c20-16-3-1-2-14(10-16)13-25-6-8-26(9-7-25)17-5-4-15(18(21)11-17)12-23-24-19(22)27/h1-5,10-12H,6-9,13H2,(H3,22,24,27).
What are the key properties of [[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 422.39 g/mol, XLogP of 3.48, 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-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).