[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride

C20H27ClN2O2S — CID 139959807

IUPAC[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@H](CCSc1ccc(C)cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-15-5-11-18(12-6-15)25-14-13-19(21-2)16-7-9-17(10-8-16)24-20(23)22(3)4;/h5-12,19,21H,13-14H2,1-4H3;1H/t19-;/m1./s1
InChIKeyPUDSWLJARLXLHW-FSRHSHDFSA-N
MW394.97 g/mol
LogP4.92
Rot. Bonds7

About [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride

[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 139959807) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
PubChem CID139959807
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
SMILESCN[C@H](CCSc1ccc(C)cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-15-5-11-18(12-6-15)25-14-13-19(21-2)16-7-9-17(10-8-16)24-20(23)22(3)4;/h5-12,19,21H,13-14H2,1-4H3;1H/t19-;/m1./s1
InChIKeyPUDSWLJARLXLHW-FSRHSHDFSA-N
XLogP4.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride with MolForge

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Related Compounds

[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[4-[(1R)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822128
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68819435
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
CID 25050119
[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 139959789
[4-[(1S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90918476
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
2-(methylamino)-4-(4-methylphenyl)sulfanylbutanamide
CID 63034830
[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68818905
4-methoxy-N-methyl-1-(4-methylphenyl)butan-1-amine
CID 62602221

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride (CID 139959807) is [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride is CN[C@H](CCSc1ccc(C)cc1)c1ccc(OC(=O)N(C)C)cc1.Cl.
What is the InChIKey of [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is PUDSWLJARLXLHW-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H26N2O2S.ClH/c1-15-5-11-18(12-6-15)25-14-13-19(21-2)16-7-9-17(10-8-16)24-20(23)22(3)4;/h5-12,19,21H,13-14H2,1-4H3;1H/t19-;/m1./s1.
What are the key properties of [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride?
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 139959807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).