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Molecule
N-[(2S)-2-(Dimethylamino)-3-(4-Hydroxyphenyl)Propyl]-N′-[(1S)-1-Methyl-2-(3-Thienyl)Ethyl]Urea
CAS: 1997387-43-5 · C19H27N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1997387-43-5
- Molecular Formula
- C19H27N3O2S
- Molecular Mass
- 361.51 g/mol
Identifiers
CAS Registry Number
1997387-43-5
SMILES
C[C@@H](Cc1ccsc1)NC(O)=NC[C@H](Cc1ccc(O)cc1)N(C)C
InChI Key
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
Names and Synonyms
- N-[(2S)-2-(Dimethylamino)-3-(4-Hydroxyphenyl)Propyl]-N′-[(1S)-1-Methyl-2-(3-Thienyl)Ethyl]Urea Systematic Name
- Urea, N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]- Synonym
- N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea Synonym
- PZM 21 Synonym
- 1-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)1-(thiophen-3-yl)propan-2-yl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.51 g/mol | CAS Common Chemistry |
| 361.511 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(N(C)C)CC1=CC=C(O)C=C1)NC(C)CC2=CSC=C2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MEDBIJOVZJEMBI-YOEHRIQHSA-N | CAS Common Chemistry |
| Name | N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N′-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.08999999999999 Ų | RDKit |
| 68.09 Ų | RDKit | |
| 67.86 Ų | chempirical lib | |
| LogP | 3.0612000000000013 | RDKit |
| 3.0612 | RDKit | |
| Molar Refractivity | 104.83730000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| Exact Mass | 361.182398104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 361.51 g/mol. Edit any field — others recompute live.
