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

C26H29ClFN5S — CID 142590438

IUPAC4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
SMILESC=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN.NC1CCCC1
InChIInChI=1S/C21H18ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h2-12,27H,1,13,24H2;5H,1-4,6H2/b26-12-;
InChIKeyWBURFRLLZAXIMK-RJWBHYTESA-N
MW498.07 g/mol
LogP6.82
Rot. Bonds7

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

4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine (PubChem CID 142590438) has the molecular formula C26H29ClFN5S and a molecular weight of 498.07 g/mol. Its IUPAC name is 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine.

Molecular Properties

Compound Name4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
PubChem CID142590438
Molecular FormulaC26H29ClFN5S
Molecular Weight498.07 g/mol
Exact Mass497.18
IUPAC Name4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
SMILESC=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN.NC1CCCC1
InChIInChI=1S/C21H18ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h2-12,27H,1,13,24H2;5H,1-4,6H2/b26-12-;
InChIKeyWBURFRLLZAXIMK-RJWBHYTESA-N
XLogP6.82
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;cyclopentanamine?
The IUPAC name of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine (CID 142590438) is 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine.
What is the SMILES notation for 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
The canonical SMILES for 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine is C=Nc1ccc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1/C=N\CN.NC1CCCC1.
What is the InChIKey of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
The InChIKey is WBURFRLLZAXIMK-RJWBHYTESA-N. The full InChI is InChI=1S/C21H18ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h2-12,27H,1,13,24H2;5H,1-4,6H2/b26-12-;.
What are the key properties of 4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
4-[3-[(Z)-aminomethyliminomethyl]-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine has a molecular weight of 498.07 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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;cyclopentanamine is sourced from PubChem (CID 142590438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).