4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol

C21H16ClFN2S2 — CID 143910984

IUPAC4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol
SMILESNC(=C(/C=N/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/h1-13,26H,24H2/b21-20?,25-13+
InChIKeyWKRGFXUWBIEDBI-QMLACYFHSA-N
MW414.96 g/mol
LogP6.59
Rot. Bonds5

About 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol

4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol (PubChem CID 143910984) has the molecular formula C21H16ClFN2S2 and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol.

Molecular Properties

Compound Name4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol
PubChem CID143910984
Molecular FormulaC21H16ClFN2S2
Molecular Weight414.96 g/mol
Exact Mass414.04
IUPAC Name4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol
SMILESNC(=C(/C=N/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/h1-13,26H,24H2/b21-20?,25-13+
InChIKeyWKRGFXUWBIEDBI-QMLACYFHSA-N
XLogP6.59
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
CID 68859873
N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 68861583
3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
CID 68861969
[(E)-2-(4-chlorophenyl)sulfanyl-3-imino-3-(4-sulfanylphenyl)prop-1-enyl]-(4-fluorophenyl)azanium
CID 143910983
(4-chlorophenyl) N-phenylbenzenecarboximidothioate
CID 85613984
1-(2-chloro-6-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylphenyl]methanimine
CID 2731820
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(2-fluorophenyl)methanimine
CID 126074314
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(4-fluorophenyl)methanimine
CID 126097826
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(2,4-difluorophenyl)methanimine
CID 126105837
N-(3-chloro-4-fluorophenyl)-1-[4-(4-chlorophenyl)sulfanylphenyl]methanimine
CID 126111606
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(4-fluoro-3-methylphenyl)methanimine
CID 126113305
1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(3-fluorophenyl)methanimine
CID 126123699

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol?
The IUPAC name of 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol (CID 143910984) is 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol.
What is the SMILES notation for 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol?
The canonical SMILES for 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol is NC(=C(/C=N/c1ccc(F)cc1)Sc1ccc(Cl)cc1)c1ccc(S)cc1.
What is the InChIKey of 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol?
The InChIKey is WKRGFXUWBIEDBI-QMLACYFHSA-N. 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/h1-13,26H,24H2/b21-20?,25-13+.
What are the key properties of 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol?
4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol has a molecular weight of 414.96 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(4-chlorophenyl)sulfanyl-3-(4-fluorophenyl)iminoprop-1-enyl]benzenethiol is sourced from PubChem (CID 143910984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).