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

C28H33ClFN5S — CID 142590423

IUPAC4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
SMILESC=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.NC1CCCC1
InChIInChI=1S/C23H22ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h4-13,29H,2-3,14,26H2,1H3;5H,1-4,6H2/b28-13-;
InChIKeyMLWXFFJZDDNCBT-USRVYZHRSA-N
MW526.13 g/mol
LogP7.38
Rot. Bonds8

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

4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine (PubChem CID 142590423) has the molecular formula C28H33ClFN5S and a molecular weight of 526.13 g/mol. Its IUPAC name is 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine.

Molecular Properties

Compound Name4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
PubChem CID142590423
Molecular FormulaC28H33ClFN5S
Molecular Weight526.13 g/mol
Exact Mass525.21
IUPAC Name4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
SMILESC=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.NC1CCCC1
InChIInChI=1S/C23H22ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h4-13,29H,2-3,14,26H2,1H3;5H,1-4,6H2/b28-13-;
InChIKeyMLWXFFJZDDNCBT-USRVYZHRSA-N
XLogP7.38
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 57.38
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]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
The IUPAC name of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine (CID 142590423) is 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine.
What is the SMILES notation for 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
The canonical SMILES for 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine is C=Nc1c(/C=N\CN)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.NC1CCCC1.
What is the InChIKey of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
The InChIKey is MLWXFFJZDDNCBT-USRVYZHRSA-N. The full InChI is InChI=1S/C23H22ClFN4S.C5H11N/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;6-5-3-1-2-4-5/h4-13,29H,2-3,14,26H2,1H3;5H,1-4,6H2/b28-13-;.
What are the key properties of 4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine?
4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine has a molecular weight of 526.13 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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;cyclopentanamine is sourced from PubChem (CID 142590423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).