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Chemical ID: 4456528
Chemical ID:
4456528
Name [?]:
1-benzyl-3-(4-phenoxyphenyl)-thiourea
SMILES [?]:
c1ccc(cc1)CNC(=S)Nc2ccc(cc2)Oc3ccccc3
InChi [?]:
InChI=1/C20H18N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H2,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,22,2,6,21,23,3,5,20,24,13,17,14,16,7,4,12,19,15,9,8,11,18,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCNCSNCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6724 |
Area: | 555.12 |
Solvation: | -2.2056 |
Coulombic: | -35.6241 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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