methyl N-methyl-2-phenylbuta-2,3-dienimidothioate

C12H13NS — CID 101106333

IUPACmethyl N-methyl-2-phenylbuta-2,3-dienimidothioate
SMILESC=C=C(/C(=N/C)SC)c1ccccc1
InChIInChI=1S/C12H13NS/c1-4-11(12(13-2)14-3)10-8-6-5-7-9-10/h5-9H,1H2,2-3H3/b13-12-
InChIKeyUJKWPLQDMOYTHQ-SEYXRHQNSA-N
MW203.31 g/mol
LogP3.25
Rot. Bonds2

About methyl N-methyl-2-phenylbuta-2,3-dienimidothioate

methyl N-methyl-2-phenylbuta-2,3-dienimidothioate (PubChem CID 101106333) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl N-methyl-2-phenylbuta-2,3-dienimidothioate.

Molecular Properties

Compound Namemethyl N-methyl-2-phenylbuta-2,3-dienimidothioate
PubChem CID101106333
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Namemethyl N-methyl-2-phenylbuta-2,3-dienimidothioate
SMILESC=C=C(/C(=N/C)SC)c1ccccc1
InChIInChI=1S/C12H13NS/c1-4-11(12(13-2)14-3)10-8-6-5-7-9-10/h5-9H,1H2,2-3H3/b13-12-
InChIKeyUJKWPLQDMOYTHQ-SEYXRHQNSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl N-methyl-2-phenylbuta-2,3-dienimidothioate with MolForge

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

Launch Full Analysis

Related Compounds

1,2-diphenylbuta-2,3-dien-1-one
CID 44551870
N'-methyl-3-oxo-N,2-diphenylprop-2-enimidamide
CID 134873908
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451
ethene;N'-methylbenzenecarboximidamide
CID 142294327
methyl N-methyl-2,2-bis(phenylsulfanyl)ethanimidothioate
CID 54007433
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
ethane;methyl benzenecarbodithioate
CID 144606812
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
(E)-2-methylsulfanyl-1,2-diphenylethenethiol
CID 3004109
methyl N-methylbenzenecarboximidate
CID 519475
cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)
CID 50910839

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-2-phenylbuta-2,3-dienimidothioate?
The IUPAC name of methyl N-methyl-2-phenylbuta-2,3-dienimidothioate (CID 101106333) is methyl N-methyl-2-phenylbuta-2,3-dienimidothioate.
What is the SMILES notation for methyl N-methyl-2-phenylbuta-2,3-dienimidothioate?
The canonical SMILES for methyl N-methyl-2-phenylbuta-2,3-dienimidothioate is C=C=C(/C(=N/C)SC)c1ccccc1.
What is the InChIKey of methyl N-methyl-2-phenylbuta-2,3-dienimidothioate?
The InChIKey is UJKWPLQDMOYTHQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13NS/c1-4-11(12(13-2)14-3)10-8-6-5-7-9-10/h5-9H,1H2,2-3H3/b13-12-.
What are the key properties of methyl N-methyl-2-phenylbuta-2,3-dienimidothioate?
methyl N-methyl-2-phenylbuta-2,3-dienimidothioate has a molecular weight of 203.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-2-phenylbuta-2,3-dienimidothioate is sourced from PubChem (CID 101106333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).