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Molecule
Imidocarb
CAS: 27885-92-3 · C19H20N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27885-92-3
- Molecular Formula
- C19H20N6O
- Molecular Mass
- 348.41 g/mol
Identifiers
CAS Registry Number
27885-92-3
SMILES
OC(=Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChI Key
SCEVFJUWLLRELN-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
Names and Synonyms
- Imidocarb Common Name
- Urea, N,N′-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]- Synonym
- Carbanilide, 3,3′-di-2-imidazolin-2-yl- Synonym
- N,N′-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea Synonym
- 3,3′-Bis-(2-imidazolin-2-yl)carbanilide Synonym
- Imidocarb Synonym
- Piro-Stop Synonym
- 1,3-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.41 g/mol | CAS Common Chemistry |
| 348.4100000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imidocarb | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)C2=NCCN2)NC3=CC=CC(=C3)C4=NCCN4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=SCEVFJUWLLRELN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidocarb | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.4 Ų | RDKit |
| LogP | 2.0437999999999996 | RDKit |
| 2.0438 | RDKit | |
| Molar Refractivity | 105.04390000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 348.16985926000007 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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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 348.41 g/mol. Edit any field — others recompute live.
