methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate

C16H17NS3 — CID 54007433

IUPACmethyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate
SMILESC/N=C(\SC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H17NS3/c1-17-15(18-2)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,1-2H3/b17-15-
InChIKeyKPWQAOXMHHNTEE-ICFOKQHNSA-N
MW319.52 g/mol
LogP5.29
Rot. Bonds5

About methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate

methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate (PubChem CID 54007433) has the molecular formula C16H17NS3 and a molecular weight of 319.52 g/mol. Its IUPAC name is methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate
PubChem CID54007433
Molecular FormulaC16H17NS3
Molecular Weight319.52 g/mol
Exact Mass319.05
IUPAC Namemethyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate
SMILESC/N=C(\SC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H17NS3/c1-17-15(18-2)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,1-2H3/b17-15-
InChIKeyKPWQAOXMHHNTEE-ICFOKQHNSA-N
XLogP5.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-2-phenylsulfanylacetyl chloride
CID 134892922
4-(1-phenylsulfanylethylsulfanyl)aniline
CID 89252445
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
(2S)-2-phenylsulfanylpropanoate
CID 7127744
2-methyl-1-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111465730
[nitroso(phenylsulfanyl)methyl]sulfanylbenzene
CID 123291759
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
dimethoxymethylsulfanylbenzene;ethane
CID 90710685
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate?
The IUPAC name of methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate (CID 54007433) is methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate.
What is the SMILES notation for methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate?
The canonical SMILES for methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate is C/N=C(\SC)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate?
The InChIKey is KPWQAOXMHHNTEE-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17NS3/c1-17-15(18-2)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,1-2H3/b17-15-.
What are the key properties of methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate?
methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate has a molecular weight of 319.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate is sourced from PubChem (CID 54007433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).