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Chemical ID: 6962013
Chemical ID:
6962013
Name [?]:
3-(1H-indol-3-ylmethyleneamino)-1-(p-tolyl)thiourea
SMILES [?]:
Cc1ccc(cc1)NC(=S)NN=Cc2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C17H16N4S/c1-12-6-8-14(9-7-12)20-17(22)21-19-11-13-10-18-16-5-3-2-4-15(13)16/h2-11,18H,1H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,3,7,4,6,15,13,2,14,5,18,17,9,16,12,8,11,10/E:(6,7)(8,9)/rA:22nCCCCCCCNCSNNCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4S |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5809 |
Area: | 515.382 |
Solvation: | -2.3036 |
Coulombic: | -34.7031 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.402 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.87 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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