[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea

C19H19Cl2F2N5S — CID 76572404

IUPAC[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(F)c1F
InChIInChI=1S/C19H19Cl2F2N5S/c20-14-3-1-13(15(21)9-14)11-27-5-7-28(8-6-27)16-4-2-12(17(22)18(16)23)10-25-26-19(24)29/h1-4,9-10H,5-8,11H2,(H3,24,26,29)
InChIKeyLPLFTKAKDQPVOO-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.76
Rot. Bonds5

About [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea

[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea (PubChem CID 76572404) has the molecular formula C19H19Cl2F2N5S and a molecular weight of 458.37 g/mol. Its IUPAC name is [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
PubChem CID76572404
Molecular FormulaC19H19Cl2F2N5S
Molecular Weight458.37 g/mol
Exact Mass457.07
IUPAC Name[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(F)c1F
InChIInChI=1S/C19H19Cl2F2N5S/c20-14-3-1-13(15(21)9-14)11-27-5-7-28(8-6-27)16-4-2-12(17(22)18(16)23)10-25-26-19(24)29/h1-4,9-10H,5-8,11H2,(H3,24,26,29)
InChIKeyLPLFTKAKDQPVOO-UHFFFAOYSA-N
XLogP3.76
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.76
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]-2,3-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea (CID 76572404) is [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(F)c1F.
What is the InChIKey of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea?
The InChIKey is LPLFTKAKDQPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F2N5S/c20-14-3-1-13(15(21)9-14)11-27-5-7-28(8-6-27)16-4-2-12(17(22)18(16)23)10-25-26-19(24)29/h1-4,9-10H,5-8,11H2,(H3,24,26,29).
What are the key properties of [[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea?
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea has a molecular weight of 458.37 g/mol, XLogP of 3.76, 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]-2,3-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).