S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate

C20H15FN2OS — CID 89268827

IUPACS-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
SMILES[H]/N=C/c1cc(SC(=O)c2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C20H15FN2OS/c21-16-6-8-17(9-7-16)23-19-11-10-18(12-15(19)13-22)25-20(24)14-4-2-1-3-5-14/h1-13,22-23H/b22-13+
InChIKeyVEVDZBALHUSKRW-LPYMAVHISA-N
MW350.42 g/mol
LogP5.50
Rot. Bonds5

About S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate

S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate (PubChem CID 89268827) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
PubChem CID89268827
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC NameS-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
SMILES[H]/N=C/c1cc(SC(=O)c2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C20H15FN2OS/c21-16-6-8-17(9-7-16)23-19-11-10-18(12-15(19)13-22)25-20(24)14-4-2-1-3-5-14/h1-13,22-23H/b22-13+
InChIKeyVEVDZBALHUSKRW-LPYMAVHISA-N
XLogP5.50
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate?
The IUPAC name of S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate (CID 89268827) is S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate.
What is the SMILES notation for S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate?
The canonical SMILES for S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate is [H]/N=C/c1cc(SC(=O)c2ccccc2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate?
The InChIKey is VEVDZBALHUSKRW-LPYMAVHISA-N. The full InChI is InChI=1S/C20H15FN2OS/c21-16-6-8-17(9-7-16)23-19-11-10-18(12-15(19)13-22)25-20(24)14-4-2-1-3-5-14/h1-13,22-23H/b22-13+.
What are the key properties of S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate?
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate has a molecular weight of 350.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate is sourced from PubChem (CID 89268827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).