[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate

C22H27FN2OS — CID 143932068

IUPAC[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate
SMILESC/C=C(\N=C(/C)Sc1cc(OCCF)ccc1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27FN2OS/c1-6-21(18-8-10-19(11-9-18)25(4)5)24-17(3)27-22-15-20(26-14-13-23)12-7-16(22)2/h6-12,15H,13-14H2,1-5H3/b21-6-,24-17+
InChIKeyQCZWVXNGFJNQQF-NBZBINAUSA-N
MW386.54 g/mol
LogP5.98
Rot. Bonds7

About [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate

[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate (PubChem CID 143932068) has the molecular formula C22H27FN2OS and a molecular weight of 386.54 g/mol. Its IUPAC name is [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate.

Molecular Properties

Compound Name[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate
PubChem CID143932068
Molecular FormulaC22H27FN2OS
Molecular Weight386.54 g/mol
Exact Mass386.18
IUPAC Name[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate
SMILESC/C=C(\N=C(/C)Sc1cc(OCCF)ccc1C)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27FN2OS/c1-6-21(18-8-10-19(11-9-18)25(4)5)24-17(3)27-22-15-20(26-14-13-23)12-7-16(22)2/h6-12,15H,13-14H2,1-5H3/b21-6-,24-17+
InChIKeyQCZWVXNGFJNQQF-NBZBINAUSA-N
XLogP5.98
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate?
The IUPAC name of [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate (CID 143932068) is [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate.
What is the SMILES notation for [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate?
The canonical SMILES for [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate is C/C=C(\N=C(/C)Sc1cc(OCCF)ccc1C)c1ccc(N(C)C)cc1.
What is the InChIKey of [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate?
The InChIKey is QCZWVXNGFJNQQF-NBZBINAUSA-N. The full InChI is InChI=1S/C22H27FN2OS/c1-6-21(18-8-10-19(11-9-18)25(4)5)24-17(3)27-22-15-20(26-14-13-23)12-7-16(22)2/h6-12,15H,13-14H2,1-5H3/b21-6-,24-17+.
What are the key properties of [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate?
[5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate has a molecular weight of 386.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoroethoxy)-2-methylphenyl] N-[(Z)-1-[4-(dimethylamino)phenyl]prop-1-enyl]ethanimidothioate is sourced from PubChem (CID 143932068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).