phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate

C19H20FNS2 — CID 173487524

IUPACphenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate
SMILES[H]/N=C(Sc1ccccc1)\C(=C\Sc1ccc(F)cc1)CCCC
InChIInChI=1S/C19H20FNS2/c1-2-3-7-15(14-22-17-12-10-16(20)11-13-17)19(21)23-18-8-5-4-6-9-18/h4-6,8-14,21H,2-3,7H2,1H3/b15-14+,21-19+
InChIKeyZLBXURXJZBJXGP-KPPKKHFCSA-N
MW345.51 g/mol
LogP6.76
Rot. Bonds7

About phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate

phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate (PubChem CID 173487524) has the molecular formula C19H20FNS2 and a molecular weight of 345.51 g/mol. Its IUPAC name is phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate.

Molecular Properties

Compound Namephenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate
PubChem CID173487524
Molecular FormulaC19H20FNS2
Molecular Weight345.51 g/mol
Exact Mass345.10
IUPAC Namephenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate
SMILES[H]/N=C(Sc1ccccc1)\C(=C\Sc1ccc(F)cc1)CCCC
InChIInChI=1S/C19H20FNS2/c1-2-3-7-15(14-22-17-12-10-16(20)11-13-17)19(21)23-18-8-5-4-6-9-18/h4-6,8-14,21H,2-3,7H2,1H3/b15-14+,21-19+
InChIKeyZLBXURXJZBJXGP-KPPKKHFCSA-N
XLogP6.76
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate?
The IUPAC name of phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate (CID 173487524) is phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate.
What is the SMILES notation for phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate?
The canonical SMILES for phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate is [H]/N=C(Sc1ccccc1)\C(=C\Sc1ccc(F)cc1)CCCC.
What is the InChIKey of phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate?
The InChIKey is ZLBXURXJZBJXGP-KPPKKHFCSA-N. The full InChI is InChI=1S/C19H20FNS2/c1-2-3-7-15(14-22-17-12-10-16(20)11-13-17)19(21)23-18-8-5-4-6-9-18/h4-6,8-14,21H,2-3,7H2,1H3/b15-14+,21-19+.
What are the key properties of phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate?
phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate has a molecular weight of 345.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate is sourced from PubChem (CID 173487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).