[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea

C20H20Cl2F3N5S — CID 76572033

IUPAC[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H20Cl2F3N5S/c21-15-3-1-14(18(22)9-15)12-29-5-7-30(8-6-29)16-4-2-13(11-27-28-19(26)31)17(10-16)20(23,24)25/h1-4,9-11H,5-8,12H2,(H3,26,28,31)
InChIKeyNCJRSVXBWGOCJV-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.50
Rot. Bonds5

About [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 76572033) has the molecular formula C20H20Cl2F3N5S and a molecular weight of 490.38 g/mol. Its IUPAC name is [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID76572033
Molecular FormulaC20H20Cl2F3N5S
Molecular Weight490.38 g/mol
Exact Mass489.08
IUPAC Name[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H20Cl2F3N5S/c21-15-3-1-14(18(22)9-15)12-29-5-7-30(8-6-29)16-4-2-13(11-27-28-19(26)31)17(10-16)20(23,24)25/h1-4,9-11H,5-8,12H2,(H3,26,28,31)
InChIKeyNCJRSVXBWGOCJV-UHFFFAOYSA-N
XLogP4.50
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 76572033) is [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1C(F)(F)F.
What is the InChIKey of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is NCJRSVXBWGOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5S/c21-15-3-1-14(18(22)9-15)12-29-5-7-30(8-6-29)16-4-2-13(11-27-28-19(26)31)17(10-16)20(23,24)25/h1-4,9-11H,5-8,12H2,(H3,26,28,31).
What are the key properties of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 490.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).