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Chemical ID: 7169663
Chemical ID:
7169663
Name [?]:
1-(m-tolyl)-3-[1-(o-tolylmethyl)pyrazol-4-yl]-thiourea
SMILES [?]:
Cc1cccc(c1)NC(=S)Nc2cnn(c2)Cc3ccccc3C
InChi [?]:
InChI=1/C19H20N4S/c1-14-6-5-9-17(10-14)21-19(24)22-18-11-20-23(13-18)12-16-8-4-3-7-15(16)2/h3-11,13H,12H2,1-2H3,(H2,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,21,20,4,3,22,19,5,7,13,17,16,2,23,18,6,12,9,14,8,11,15,10/rA:24nCCCCCCCNCSNCCNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4S |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1448 |
Area: | 546.464 |
Solvation: | -2.51683 |
Coulombic: | -29.8264 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.455 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.74 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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