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

C19H21BrClN5S — CID 76572228

IUPAC[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Br)c1
InChIInChI=1S/C19H21BrClN5S/c20-16-11-14(12-23-24-19(22)27)5-6-18(16)26-9-7-25(8-10-26)13-15-3-1-2-4-17(15)21/h1-6,11-12H,7-10,13H2,(H3,22,24,27)
InChIKeyWSMGPVIEQKJGGW-UHFFFAOYSA-N
MW466.84 g/mol
LogP3.59
Rot. Bonds5

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

[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572228) has the molecular formula C19H21BrClN5S and a molecular weight of 466.84 g/mol. Its IUPAC name is [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572228
Molecular FormulaC19H21BrClN5S
Molecular Weight466.84 g/mol
Exact Mass465.04
IUPAC Name[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Br)c1
InChIInChI=1S/C19H21BrClN5S/c20-16-11-14(12-23-24-19(22)27)5-6-18(16)26-9-7-25(8-10-26)13-15-3-1-2-4-17(15)21/h1-6,11-12H,7-10,13H2,(H3,22,24,27)
InChIKeyWSMGPVIEQKJGGW-UHFFFAOYSA-N
XLogP3.59
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 53.59
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-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571919
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572534
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 76572687
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572228) is [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Br)c1.
What is the InChIKey of [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is WSMGPVIEQKJGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN5S/c20-16-11-14(12-23-24-19(22)27)5-6-18(16)26-9-7-25(8-10-26)13-15-3-1-2-4-17(15)21/h1-6,11-12H,7-10,13H2,(H3,22,24,27).
What are the key properties of [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 466.84 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).