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Chemical ID: 6407047
Chemical ID:
6407047
Name [?]:
1-benzyl-3-(4-bromophenyl)-1-(1-cyclohex-3-enylmethyl)thiourea
SMILES [?]:
c1ccc(cc1)CN(CC2CCC=CC2)C(=S)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C21H23BrN2S/c22-19-11-13-20(14-12-19)23-21(25)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-5,7-8,11-14,18H,6,9-10,15-16H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,13,2,6,14,12,3,5,15,11,21,23,20,24,7,9,4,10,22,19,16,25,18,8,17/E:(3,4)(7,8)(11,12)(13,14)/rA:25cCCCCCCCNCCCCCCCCSNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;s10s14;s8;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8649 |
Area: | 571.323 |
Solvation: | -1.41814 |
Coulombic: | -24.0723 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.69 |
LogP (Chemaxon): | 6.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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