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Chemical ID: 6523174
Chemical ID:
6523174
Name [?]:
1-(3,3-diphenylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILES [?]:
c1ccc(cc1)c2nc(=S)c3c(n2CCC(c4ccccc4)c5ccccc5)CCCC3
InChi [?]:
InChI=1/C29H28N2S/c32-29-26-18-10-11-19-27(26)31(28(30-29)24-16-8-3-9-17-24)21-20-25(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-9,12-17,25H,10-11,18-21H2
InChi Info:
AuxInfo=1/0/N:20,26,1,19,21,25,27,2,6,31,30,18,22,24,28,3,5,32,29,15,14,17,23,4,16,11,12,7,9,8,13,10/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/rA:32nCCCCCCCNCSCCNCCCCCCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;d11;s7s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s16;s23;d24;s25;d26;d23s27;s12;s29;s30;s11s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28N2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1566 |
Area: | 645.176 |
Solvation: | -1.97278 |
Coulombic: | -18.6417 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 436.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.96 |
LogP (Chemaxon): | 8.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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