3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
-0.4961 -1.6563 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 0.2966 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 0.3290 0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 0.7728 0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -0.8329 -1.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -0.3560 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 1.7502 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -0.4289 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 0.1255 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 0.0314 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -1.4393 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 -0.1320 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 2.1696 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 2.0062 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 2.1946 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 1.5040 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 0.5414 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -1.4097 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 -0.9941 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(diaminomethylidene)-1,1-dimethylurea
4.2 InChI
InChI=1S/C4H10N4O/c1-8(2)4(9)7-3(5)6/h1-2H3,(H4,5,6,7,9)
4.3 InChIKey
YMYQMVUUWPSXRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)N=C(N)N
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)