N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine

C13H15NS — CID 821509

IUPACN-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
SMILESC/N=C1\CC(SC)=C1c1ccc(C)cc1
InChIInChI=1S/C13H15NS/c1-9-4-6-10(7-5-9)13-11(14-2)8-12(13)15-3/h4-7H,8H2,1-3H3/b14-11+
InChIKeyIKUJGDWEHZXUNZ-SDNWHVSQSA-N
MW217.34 g/mol
LogP3.54
Rot. Bonds2

About N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine

N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine (PubChem CID 821509) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
PubChem CID821509
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC NameN-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
SMILESC/N=C1\CC(SC)=C1c1ccc(C)cc1
InChIInChI=1S/C13H15NS/c1-9-4-6-10(7-5-9)13-11(14-2)8-12(13)15-3/h4-7H,8H2,1-3H3/b14-11+
InChIKeyIKUJGDWEHZXUNZ-SDNWHVSQSA-N
XLogP3.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiazole, 4,5-dihydro-2-(4-methylphenyl)-
CID 202678
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(phenylmethyl)-
CID 3040932
3-Thiazoline, 2-ethyl-4-phenyl-
CID 3050568
3-Thiazoline, 2-ethyl-2-methyl-4-phenyl-
CID 13738288
2-(4-Hexylphenyl)-4,5-dihydro-1,3-thiazole
CID 137638365
2-(4-Pentylphenyl)-4,5-dihydro-1,3-thiazole
CID 137662255
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011
Methyl((methylsulfanyl)(phenyl)methylidene)amine hydroiodide
CID 12382360
1-(Azaethylidene)-3-methylthio-2-phenylcyclobut-2-ene
CID 4164467
1-(4-methylphenyl)-N-propylethanimine
CID 10856003
2-Benzyl-4-methyl-4,5-dihydro-1,3-thiazole
CID 67489011
1-(3-fluoro-4-methylphenyl)-N-methylethanimine
CID 123896098

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The IUPAC name of N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine (CID 821509) is N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine.
What is the SMILES notation for N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The canonical SMILES for N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine is C/N=C1\CC(SC)=C1c1ccc(C)cc1.
What is the InChIKey of N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The InChIKey is IKUJGDWEHZXUNZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H15NS/c1-9-4-6-10(7-5-9)13-11(14-2)8-12(13)15-3/h4-7H,8H2,1-3H3/b14-11+.
What are the key properties of N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine has a molecular weight of 217.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenyl)-3-methylsulfanylcyclobut-2-en-1-imine is sourced from PubChem (CID 821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).