Monomers
CID 56624510
Identifiers
IUPAC name
S-ethenyl N,N-diethylcarbamothioate
InchI
InChI=1S/C7H13NOS/c1-4-8(5-2)7(9)10-6-3/h6H,3-5H2,1-2H3
InchI Key
GPGQJIMMLKCQJT-UHFFFAOYSA-N
SMILES
CCN(C(=O)SC=C)CC
Canonical SMILES
CCN(CC)C(=O)SC=C
Isomeric SMILES
CCN(CC)C(=O)SC=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H13NOS
Heavy Atom Count
10
Molecular Weight
159.254
Exact Molecular Weight
159.0718
Valence Electrons
58
Radical Electrons
0
tPSA
20.31
MolLogP
2.3249
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
23 22 0 0 0 0 0 0 0 0999 V2000
-1.2177 1.9214 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 1.2788 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -0.1161 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -0.4852 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -1.6715 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 0.7534 -0.1613 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 0.0672 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 -0.1649 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 -1.0544 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -1.6130 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 2.9030 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 1.3131 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 2.0947 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 1.8143 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 1.4011 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -0.1659 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 0.0732 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -0.5866 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 -0.5352 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -1.8974 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -0.9393 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -1.8006 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -2.5904 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 2 3
3 9 1 0
9 10 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 14 1 0
2 15 1 0
7 16 1 0
8 17 1 0
8 18 1 0
9 19 1 0
9 20 1 0
10 21 1 0
10 22 1 0
10 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers