S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine

C16H20N2OS2 — CID 143019197

IUPACS-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
SMILESCSc1ccc(Oc2ccc(SN)cc2CN(C)C)cc1
InChIInChI=1S/C16H20N2OS2/c1-18(2)11-12-10-15(21-17)8-9-16(12)19-13-4-6-14(20-3)7-5-13/h4-10H,11,17H2,1-3H3
InChIKeyTURPOYNITJKBTP-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.23
Rot. Bonds6

About S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine

S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine (PubChem CID 143019197) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
PubChem CID143019197
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC NameS-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
SMILESCSc1ccc(Oc2ccc(SN)cc2CN(C)C)cc1
InChIInChI=1S/C16H20N2OS2/c1-18(2)11-12-10-15(21-17)8-9-16(12)19-13-4-6-14(20-3)7-5-13/h4-10H,11,17H2,1-3H3
InChIKeyTURPOYNITJKBTP-UHFFFAOYSA-N
XLogP4.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.23
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

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
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
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
CID 142087968
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
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
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 S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine (CID 143019197) is S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine is CSc1ccc(Oc2ccc(SN)cc2CN(C)C)cc1.
What is the InChIKey of S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine?
The InChIKey is TURPOYNITJKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-18(2)11-12-10-15(21-17)8-9-16(12)19-13-4-6-14(20-3)7-5-13/h4-10H,11,17H2,1-3H3.
What are the key properties of S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine?
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine has a molecular weight of 320.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine is sourced from PubChem (CID 143019197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).