4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline

C21H18ClFN4S — CID 142590439

IUPAC4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
SMILESC=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN
InChIInChI=1S/C21H18ClFN4S/c1-25-19-8-6-14(10-16(19)12-26-13-24)15-7-9-20(18(23)11-15)27-28-21-5-3-2-4-17(21)22/h2-12,27H,1,13,24H2/b26-12-
InChIKeyWSVXTTIFFPLTPF-ZRGSRPPYSA-N
MW412.92 g/mol
LogP5.93
Rot. Bonds7

About 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline

4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline (PubChem CID 142590439) has the molecular formula C21H18ClFN4S and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
PubChem CID142590439
Molecular FormulaC21H18ClFN4S
Molecular Weight412.92 g/mol
Exact Mass412.09
IUPAC Name4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
SMILESC=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN
InChIInChI=1S/C21H18ClFN4S/c1-25-19-8-6-14(10-16(19)12-26-13-24)15-7-9-20(18(23)11-15)27-28-21-5-3-2-4-17(21)22/h2-12,27H,1,13,24H2/b26-12-
InChIKeyWSVXTTIFFPLTPF-ZRGSRPPYSA-N
XLogP5.93
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The IUPAC name of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline (CID 142590439) is 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline.
What is the SMILES notation for 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The canonical SMILES for 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline is C=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN.
What is the InChIKey of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The InChIKey is WSVXTTIFFPLTPF-ZRGSRPPYSA-N. The full InChI is InChI=1S/C21H18ClFN4S/c1-25-19-8-6-14(10-16(19)12-26-13-24)15-7-9-20(18(23)11-15)27-28-21-5-3-2-4-17(21)22/h2-12,27H,1,13,24H2/b26-12-.
What are the key properties of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline has a molecular weight of 412.92 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline is sourced from PubChem (CID 142590439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).