[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium

C21H17ClFN2S2+ — CID 143910983

IUPAC[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C(C(=C\[NH2+]c1ccc(F)cc1)/Sc1ccc(Cl)cc1)\c1ccc(S)cc1
InChIInChI=1S/C21H16ClFN2S2/c22-15-3-11-19(12-4-15)27-20(13-25-17-7-5-16(23)6-8-17)21(24)14-1-9-18(26)10-2-14/h1-13,24-26H/p+1/b20-13+,24-21+
InChIKeyLMRKRSDQYOIMPF-BJGNUTBUSA-O
MW415.97 g/mol
LogP5.66
Rot. Bonds6

About [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium

[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium (PubChem CID 143910983) has the molecular formula C21H17ClFN2S2+ and a molecular weight of 415.97 g/mol. Its IUPAC name is [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium
PubChem CID143910983
Molecular FormulaC21H17ClFN2S2+
Molecular Weight415.97 g/mol
Exact Mass415.05
IUPAC Name[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C(C(=C\[NH2+]c1ccc(F)cc1)/Sc1ccc(Cl)cc1)\c1ccc(S)cc1
InChIInChI=1S/C21H16ClFN2S2/c22-15-3-11-19(12-4-15)27-20(13-25-17-7-5-16(23)6-8-17)21(24)14-1-9-18(26)10-2-14/h1-13,24-26H/p+1/b20-13+,24-21+
InChIKeyLMRKRSDQYOIMPF-BJGNUTBUSA-O
XLogP5.66
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium?
The IUPAC name of [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium (CID 143910983) is [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium?
The canonical SMILES for [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium is [H]/N=C(C(=C\[NH2+]c1ccc(F)cc1)/Sc1ccc(Cl)cc1)\c1ccc(S)cc1.
What is the InChIKey of [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium?
The InChIKey is LMRKRSDQYOIMPF-BJGNUTBUSA-O. The full InChI is InChI=1S/C21H16ClFN2S2/c22-15-3-11-19(12-4-15)27-20(13-25-17-7-5-16(23)6-8-17)21(24)14-1-9-18(26)10-2-14/h1-13,24-26H/p+1/b20-13+,24-21+.
What are the key properties of [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium?
[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium has a molecular weight of 415.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium is sourced from PubChem (CID 143910983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).