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Chemical ID: 6525838
Chemical ID:
6525838
Name [?]:
3-benzyl-1-(2-methoxy-5-methyl-phenyl)-thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)NCc2ccccc2)OC
InChi [?]:
InChI=1/C16H18N2OS/c1-12-8-9-15(19-2)14(10-12)18-16(20)17-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,20,16,15,17,14,18,3,4,7,12,2,13,6,5,9,11,8,19,10/E:(4,5)(6,7)/rA:20nCCCCCCCNCSNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78414 |
Area: | 495.733 |
Solvation: | -2.60918 |
Coulombic: | -34.1861 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.75 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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