4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline

C23H22ClFN4S — CID 142590424

IUPAC4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
SMILESC=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C23H22ClFN4S/c1-3-15-10-17(11-18(13-28-14-26)23(15)27-2)16-8-9-21(20(25)12-16)29-30-22-7-5-4-6-19(22)24/h4-13,29H,2-3,14,26H2,1H3/b28-13-
InChIKeyRMUZYBLOPKWJKH-QDTIIGTASA-N
MW440.98 g/mol
LogP6.49
Rot. Bonds8

About 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline

4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline (PubChem CID 142590424) has the molecular formula C23H22ClFN4S and a molecular weight of 440.98 g/mol. Its IUPAC name is 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
PubChem CID142590424
Molecular FormulaC23H22ClFN4S
Molecular Weight440.98 g/mol
Exact Mass440.12
IUPAC Name4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline
SMILESC=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C23H22ClFN4S/c1-3-15-10-17(11-18(13-28-14-26)23(15)27-2)16-8-9-21(20(25)12-16)29-30-22-7-5-4-6-19(22)24/h4-13,29H,2-3,14,26H2,1H3/b28-13-
InChIKeyRMUZYBLOPKWJKH-QDTIIGTASA-N
XLogP6.49
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 56.49
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]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The IUPAC name of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline (CID 142590424) is 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline.
What is the SMILES notation for 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The canonical SMILES for 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline is C=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.
What is the InChIKey of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
The InChIKey is RMUZYBLOPKWJKH-QDTIIGTASA-N. The full InChI is InChI=1S/C23H22ClFN4S/c1-3-15-10-17(11-18(13-28-14-26)23(15)27-2)16-8-9-21(20(25)12-16)29-30-22-7-5-4-6-19(22)24/h4-13,29H,2-3,14,26H2,1H3/b28-13-.
What are the key properties of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline?
4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline has a molecular weight of 440.98 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline is sourced from PubChem (CID 142590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).