ChemDB: Chemical Search
Download
Chemical ID: 4775967
Chemical ID:
4775967
Name [?]:
3-(1-ethynylcyclohexyl)-1-(3,3,5-trimethylcyclohexyl)-thiourea
SMILES [?]:
CC1CC(CC(C1)(C)C)NC(=S)NC2(CCCCC2)C#C
InChi [?]:
InChI=1/C18H30N2S/c1-5-18(9-7-6-8-10-18)20-16(21)19-15-11-14(2)12-17(3,4)13-15/h1,14-15H,6-13H2,2-4H3,(H2,19,20,21)
InChi Info:
AuxInfo=1/1/N:21,1,8,9,20,17,16,18,15,19,3,7,5,2,4,11,6,14,10,13,12/E:(3,4)(7,8)(9,10)/rA:21cCCCCCCCCCNCSNCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s4;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s14;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6426 |
Area: | 506.319 |
Solvation: | -1.01537 |
Coulombic: | -29.737 |
Bond Count [?]
All: | 22 |
Single: | 20 |
Double: | 1 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 306.51 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 4.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|