[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea

C18H21ClFN5OS — CID 76572479

IUPAC[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(CN2CCN(Cc3c(F)cccc3Cl)CC2)o1
InChIInChI=1S/C18H21ClFN5OS/c19-16-2-1-3-17(20)15(16)12-25-8-6-24(7-9-25)11-14-5-4-13(26-14)10-22-23-18(21)27/h1-5,10H,6-9,11-12H2,(H3,21,23,27)
InChIKeyMXRRWNRRCPETIF-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.56
Rot. Bonds6

About [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea

[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 76572479) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
PubChem CID76572479
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC Name[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(CN2CCN(Cc3c(F)cccc3Cl)CC2)o1
InChIInChI=1S/C18H21ClFN5OS/c19-16-2-1-3-17(20)15(16)12-25-8-6-24(7-9-25)11-14-5-4-13(26-14)10-22-23-18(21)27/h1-5,10H,6-9,11-12H2,(H3,21,23,27)
InChIKeyMXRRWNRRCPETIF-UHFFFAOYSA-N
XLogP2.56
TPSA70.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea (CID 76572479) is [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(CN2CCN(Cc3c(F)cccc3Cl)CC2)o1.
What is the InChIKey of [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is MXRRWNRRCPETIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5OS/c19-16-2-1-3-17(20)15(16)12-25-8-6-24(7-9-25)11-14-5-4-13(26-14)10-22-23-18(21)27/h1-5,10H,6-9,11-12H2,(H3,21,23,27).
What are the key properties of [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 409.92 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 76572479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).