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Chemical ID: 6290368
Chemical ID:
6290368
Name [?]:
1-[(4-bromophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)OC)Cc3ccc(cc3)Br
InChi [?]:
InChI=1/C24H25BrN2O2S/c1-17-4-13-22(23(14-17)29-3)26-24(30)27(15-18-5-9-20(25)10-6-18)16-19-7-11-21(28-2)12-8-19/h4-14H,15-16H2,1-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,22,9,3,25,29,16,20,26,28,17,19,4,7,23,14,2,24,15,27,18,5,6,11,30,10,13,21,8,12/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCOCNCSNCCCCCCCOCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1011 |
Area: | 661.954 |
Solvation: | -4.44777 |
Coulombic: | -37.1262 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.74 |
LogP (Chemaxon): | 6.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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