1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C16H16N2OS — CID 23378657

IUPAC1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILES[C-]#[N+]c1ccc(Oc2ccc(SC)cc2)c(CNC)c1
InChIInChI=1S/C16H16N2OS/c1-17-11-12-10-13(18-2)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10,17H,11H2,1,3H3
InChIKeyKXCXIXDCOGWFGK-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.47
Rot. Bonds5

About 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 23378657) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID23378657
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILES[C-]#[N+]c1ccc(Oc2ccc(SC)cc2)c(CNC)c1
InChIInChI=1S/C16H16N2OS/c1-17-11-12-10-13(18-2)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10,17H,11H2,1,3H3
InChIKeyKXCXIXDCOGWFGK-UHFFFAOYSA-N
XLogP4.47
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032416
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
1-[2-(4-butylphenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 115492896
1-[5-fluoro-2-[4-(2-methoxyethyl)phenoxy]phenyl]-N-methylmethanamine
CID 43314356

Frequently Asked Questions

What is the IUPAC name of 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 23378657) is 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is [C-]#[N+]c1ccc(Oc2ccc(SC)cc2)c(CNC)c1.
What is the InChIKey of 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is KXCXIXDCOGWFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-17-11-12-10-13(18-2)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10,17H,11H2,1,3H3.
What are the key properties of 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 284.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 23378657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).