methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate

C11H12FNS2 — CID 101473317

IUPACmethyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate
SMILESCSC(=S)/C(C)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNS2/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6H,13H2,1-2H3/b10-7-
InChIKeyYPRAYEZQUGLZIV-YFHOEESVSA-N
MW241.36 g/mol
LogP3.21
Rot. Bonds2

About methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate

methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate (PubChem CID 101473317) has the molecular formula C11H12FNS2 and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate
PubChem CID101473317
Molecular FormulaC11H12FNS2
Molecular Weight241.36 g/mol
Exact Mass241.04
IUPAC Namemethyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate
SMILESCSC(=S)/C(C)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNS2/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6H,13H2,1-2H3/b10-7-
InChIKeyYPRAYEZQUGLZIV-YFHOEESVSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
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1-fluoro-4-(1-methylsulfanylprop-1-en-2-yl)benzene
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N-(4-carbamothioylphenyl)-4-fluorobenzamide
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N'-[1-(4-fluorophenyl)ethenyl]ethanimidamide
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1-[1,2-dibromo-2-(4-fluorophenyl)ethenyl]-4-fluorobenzene
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate?
The IUPAC name of methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate (CID 101473317) is methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate.
What is the SMILES notation for methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate?
The canonical SMILES for methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate is CSC(=S)/C(C)=C(\N)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate?
The InChIKey is YPRAYEZQUGLZIV-YFHOEESVSA-N. The full InChI is InChI=1S/C11H12FNS2/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6H,13H2,1-2H3/b10-7-.
What are the key properties of methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate?
methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate has a molecular weight of 241.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-3-(4-fluorophenyl)-2-methylprop-2-enedithioate is sourced from PubChem (CID 101473317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).