chempirical

N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea

C19H27N3O2SCAS 1997387-43-5361.50 g/mol

Open in Covalent MOL file
SHNONHOHN
PhenolTertiary amine

Properties

Molecular formula
C19H27N3O2S
Molar mass
361.50 g/mol
Exact mass
361.1824 Da
logP
3.06Crippen estimate
Polar surface area
68.1 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1997387-43-5
SMILES
C[C@@H](Cc1ccsc1)NC(O)=NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey
MEDBIJOVZJEMBI-YOEHRIQHSA-N
InChI
InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1

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Names and synonyms

4 names
  • Urea, N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]-
  • PZM 21
  • 1-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)1-(thiophen-3-yl)propan-2-yl]urea
  • N-((2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl)-N'-((1S)-1-methyl-2-(3-thienyl)ethyl)urea

Work with N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-532 % similar (αS)-α-Amino-3-thiophenepropanoic acid3685-51-632 % similar Fenoterol13392-18-232 % similar Fenoterol hydrobromide1944-12-331 % similar N-Succinyl-L-tyrosine374816-32-731 % similar L-Alanyl-L-tyrosine3061-88-930 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-230 % similar L-Tyrosine hydrazide7662-51-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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