phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate

C15H13FN2S2 — CID 123729627

IUPACphenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate
SMILES[H]/N=C(\F)C(Sc1ccccc1)/C(=N\[H])Sc1ccccc1
InChIInChI=1S/C15H13FN2S2/c16-14(17)13(19-11-7-3-1-4-8-11)15(18)20-12-9-5-2-6-10-12/h1-10,13,17-18H/b17-14-,18-15+
InChIKeyGQTBFTDFNMXLSA-BZDBMIHYSA-N
MW304.42 g/mol
LogP4.86
Rot. Bonds5

About phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate

phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate (PubChem CID 123729627) has the molecular formula C15H13FN2S2 and a molecular weight of 304.42 g/mol. Its IUPAC name is phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate.

Molecular Properties

Compound Namephenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate
PubChem CID123729627
Molecular FormulaC15H13FN2S2
Molecular Weight304.42 g/mol
Exact Mass304.05
IUPAC Namephenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate
SMILES[H]/N=C(\F)C(Sc1ccccc1)/C(=N\[H])Sc1ccccc1
InChIInChI=1S/C15H13FN2S2/c16-14(17)13(19-11-7-3-1-4-8-11)15(18)20-12-9-5-2-6-10-12/h1-10,13,17-18H/b17-14-,18-15+
InChIKeyGQTBFTDFNMXLSA-BZDBMIHYSA-N
XLogP4.86
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl ethanimidothioate
CID 110191439
4-(4-Fluorophenyl)sulfanylbutanimidamide
CID 20314609
2-(2-Fluorophenyl)sulfanylethanimidamide
CID 28404306
2-(2-Fluorophenyl)sulfanylpropanimidamide
CID 61691738
Phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate
CID 89186355
(3-Fluorophenyl) ethanimidothioate
CID 145562294
phenyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanimidothioate
CID 173487524
Diphenyl ethanediimidothioate
CID 14618450
(Z)-N,1-bis(phenylsulfanyl)propan-2-imine
CID 134935774
N'-[(Z)-(1-amino-3-phenylsulfanylpropylidene)amino]-3-phenylsulfanylpropanimidamide
CID 135012676
6-Phenylsulfanylcyclohexa-2,4-dien-1-imine
CID 162397617
3-(2-Fluorophenyl)sulfanylpropanimidamide
CID 28404312

Frequently Asked Questions

What is the IUPAC name of phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate?
The IUPAC name of phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate (CID 123729627) is phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate.
What is the SMILES notation for phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate?
The canonical SMILES for phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate is [H]/N=C(\F)C(Sc1ccccc1)/C(=N\[H])Sc1ccccc1.
What is the InChIKey of phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate?
The InChIKey is GQTBFTDFNMXLSA-BZDBMIHYSA-N. The full InChI is InChI=1S/C15H13FN2S2/c16-14(17)13(19-11-7-3-1-4-8-11)15(18)20-12-9-5-2-6-10-12/h1-10,13,17-18H/b17-14-,18-15+.
What are the key properties of phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate?
phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate has a molecular weight of 304.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate is sourced from PubChem (CID 123729627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).