1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine

C18H20N2OS — CID 59143832

IUPAC1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(Oc2ccc(SC)c(C)c2)c(CN(C)C)c1
InChIInChI=1S/C18H20N2OS/c1-13-10-16(7-9-18(13)22-5)21-17-8-6-15(19-2)11-14(17)12-20(3)4/h6-11H,12H2,1,3-5H3
InChIKeyCBNMNRIOKWNRKG-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.12
Rot. Bonds5

About 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine

1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine (PubChem CID 59143832) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
PubChem CID59143832
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(Oc2ccc(SC)c(C)c2)c(CN(C)C)c1
InChIInChI=1S/C18H20N2OS/c1-13-10-16(7-9-18(13)22-5)21-17-8-6-15(19-2)11-14(17)12-20(3)4/h6-11H,12H2,1,3-5H3
InChIKeyCBNMNRIOKWNRKG-UHFFFAOYSA-N
XLogP5.12
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-5-fluorobenzenamine
CID 24749952
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-5-fluoro-benzenamine
CID 24749837
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 18428690
N-(3-((dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 23001840
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888
2-(2-((Dimethylamino)methyl)-4-(methoxy)phenylthio)benzenamine
CID 24749953
N-(3-((dimethylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 44579444
N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 44579445
N-(4-(3-fluoro-4-(methylthio)phenoxy)-3-((methylamino)methyl)phenyl)methanesulfonamide
CID 44579446
N-(4-(2,3-dihydrobenzo[b]thiophen-5-yloxy)-3-((dimethylamino)methyl)phenyl)methanesulfonamide
CID 44579486

Frequently Asked Questions

What is the IUPAC name of 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine (CID 59143832) is 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine is [C-]#[N+]c1ccc(Oc2ccc(SC)c(C)c2)c(CN(C)C)c1.
What is the InChIKey of 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The InChIKey is CBNMNRIOKWNRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-13-10-16(7-9-18(13)22-5)21-17-8-6-15(19-2)11-14(17)12-20(3)4/h6-11H,12H2,1,3-5H3.
What are the key properties of 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine has a molecular weight of 312.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59143832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).