Chemical ID: 7104659

CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)SC)C
Chemical ID:
7104659
Name [?]:
3,5-dimethyl-N-[(4-methylsulfanylphenyl)methyl]adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)SC)C
InChi [?]:
InChI=1/C20H29NS/c1-18-8-16-9-19(2,12-18)14-20(10-16,13-18)21-11-15-4-6-17(22-3)7-5-15/h4-7,16,21H,8-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,15,19,16,18,3,5,10,13,7,11,8,14,4,17,2,6,9,12,20/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/rA:22cCCCCCCCCCCCNCCCCCCCSCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H29NS
All Atoms:51
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:11.5007
Area:508.924
Solvation:-1.22239
Coulombic:-12.4436
Bond Count [?]
All:25
Single:22
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:315.517
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:6.37
LogP (Chemaxon):4.81

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