N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine

C12H16N2OS — CID 170568274

IUPACN-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine
SMILESCSN(O)c1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H16N2OS/c1-16-14(15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13,15H,6-8H2,1H3
InChIKeyCLWCWPHIUNNATA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.54
Rot. Bonds3

About N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine

N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine (PubChem CID 170568274) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine.

Molecular Properties

Compound NameN-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine
PubChem CID170568274
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine
SMILESCSN(O)c1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H16N2OS/c1-16-14(15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13,15H,6-8H2,1H3
InChIKeyCLWCWPHIUNNATA-UHFFFAOYSA-N
XLogP2.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)aniline;hydrochloride
CID 82027061
4-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 21289058
4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine
CID 22397844
5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71262155
4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine
CID 53434523
4-(3-prop-2-enoxyphenyl)-1,2,3,6-tetrahydropyridine
CID 22911551
1-(3-ethoxyphenyl)-3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]urea
CID 69451896
2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
CID 67006366
4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
CID 79712172
1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
CID 90748214
2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
CID 67006266
N-ethyl-N-methyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]acetamide
CID 43309518

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine?
The IUPAC name of N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine (CID 170568274) is N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine.
What is the SMILES notation for N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine?
The canonical SMILES for N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine is CSN(O)c1cccc(C2=CCNCC2)c1.
What is the InChIKey of N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine?
The InChIKey is CLWCWPHIUNNATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-14(15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13,15H,6-8H2,1H3.
What are the key properties of N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine?
N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine has a molecular weight of 236.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]hydroxylamine is sourced from PubChem (CID 170568274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).