N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide

C18H22N2O2S2 — CID 142087977

IUPACN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
SMILESCSc1ccc(Oc2ccc(SNC(C)=O)cc2CN(C)C)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(21)19-24-17-9-10-18(14(11-17)12-20(2)3)22-15-5-7-16(23-4)8-6-15/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyZFUAMYCCRJUNGQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.41
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide (PubChem CID 142087977) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
PubChem CID142087977
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
SMILESCSc1ccc(Oc2ccc(SNC(C)=O)cc2CN(C)C)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(21)19-24-17-9-10-18(14(11-17)12-20(2)3)22-15-5-7-16(23-4)8-6-15/h5-11H,12H2,1-4H3,(H,19,21)
InChIKeyZFUAMYCCRJUNGQ-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
CID 159544925
1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 157410696
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834
3-amino-N,N-dimethyl-4-(4-methylsulfanylphenoxy)benzamide
CID 82992971
1-(2-ethyl-4-methylsulfanylphenyl)-N,N-dimethylmethanamine
CID 143321759
1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide (CID 142087977) is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide is CSc1ccc(Oc2ccc(SNC(C)=O)cc2CN(C)C)cc1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide?
The InChIKey is ZFUAMYCCRJUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13(21)19-24-17-9-10-18(14(11-17)12-20(2)3)22-15-5-7-16(23-4)8-6-15/h5-11H,12H2,1-4H3,(H,19,21).
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide?
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide has a molecular weight of 362.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide is sourced from PubChem (CID 142087977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).