methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate

C13H17NS — CID 143876226

IUPACmethyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate
SMILESC=C(/N=C(\C)SC)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NS/c1-9-6-7-13(8-10(9)2)11(3)14-12(4)15-5/h6-8H,3H2,1-2,4-5H3/b14-12+
InChIKeyVQFBNMVFURNHBN-WYMLVPIESA-N
MW219.35 g/mol
LogP4.06
Rot. Bonds2

About methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate

methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate (PubChem CID 143876226) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate
PubChem CID143876226
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Namemethyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate
SMILESC=C(/N=C(\C)SC)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NS/c1-9-6-7-13(8-10(9)2)11(3)14-12(4)15-5/h6-8H,3H2,1-2,4-5H3/b14-12+
InChIKeyVQFBNMVFURNHBN-WYMLVPIESA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.06
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'}

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Related Compounds

CID 91125880
CID 91125880
(E)-1-(3,4-dimethylphenyl)-N-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]ethanimine
CID 177451441
1-methyl-4-prop-1-en-2-ylbenzene;1,2,4-trimethylbenzene
CID 143923034
(NE)-N-[(2E)-1,2-bis(3,4-dimethylphenyl)-2-hydroxyiminoethylidene]hydroxylamine
CID 137059978
fluoro N-[1-[4-(4-ethyloct-7-enyl)-3-methylphenyl]ethenyl]ethanimidothioate
CID 167030762
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
2-(3,4-dimethylphenyl)prop-2-enamide
CID 69495371
(E)-1-(3,4-dimethylphenyl)-N-methoxyethanimine
CID 21345733
1,2-dimethyl-4-(1-methylsulfanylethenyl)benzene;5-ethyl-2-methyl-4-(2-methylprop-2-enyl)aniline
CID 144794779
1-(3,4-dimethylphenyl)ethylidenephosphane;pentane
CID 142857882
(1Z)-4-(3,4-dimethylphenyl)-2-ethenylpenta-1,4-dien-1-amine
CID 170153463
3,4-dimethylbenzoyl chloride;methane
CID 155746404

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate?
The IUPAC name of methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate (CID 143876226) is methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate.
What is the SMILES notation for methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate?
The canonical SMILES for methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate is C=C(/N=C(\C)SC)c1ccc(C)c(C)c1.
What is the InChIKey of methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate?
The InChIKey is VQFBNMVFURNHBN-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17NS/c1-9-6-7-13(8-10(9)2)11(3)14-12(4)15-5/h6-8H,3H2,1-2,4-5H3/b14-12+.
What are the key properties of methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate?
methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate has a molecular weight of 219.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3,4-dimethylphenyl)ethenyl]ethanimidothioate is sourced from PubChem (CID 143876226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).