N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine

C13H18N2S — CID 121004318

IUPACN-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine
SMILESCC(/C=N/N(C)C)=C\CSc1ccccc1
InChIInChI=1S/C13H18N2S/c1-12(11-14-15(2)3)9-10-16-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+
InChIKeyKAACVEUIUHTYON-JZAGDRGGSA-N
MW234.37 g/mol
LogP3.27
Rot. Bonds5

About N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine

N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine (PubChem CID 121004318) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine
PubChem CID121004318
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine
SMILESCC(/C=N/N(C)C)=C\CSc1ccccc1
InChIInChI=1S/C13H18N2S/c1-12(11-14-15(2)3)9-10-16-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+
InChIKeyKAACVEUIUHTYON-JZAGDRGGSA-N
XLogP3.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine?
The IUPAC name of N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine (CID 121004318) is N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine is CC(/C=N/N(C)C)=C\CSc1ccccc1.
What is the InChIKey of N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine?
The InChIKey is KAACVEUIUHTYON-JZAGDRGGSA-N. The full InChI is InChI=1S/C13H18N2S/c1-12(11-14-15(2)3)9-10-16-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+.
What are the key properties of N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine?
N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine has a molecular weight of 234.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[(E)-2-methyl-4-phenylsulfanylbut-2-enylidene]amino]methanamine is sourced from PubChem (CID 121004318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).