Chemical ID: 4775967

CC1CC(CC(C1)(C)C)NC(=S)NC2(CCCCC2)C#C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue