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Chemical ID: 7173870
Chemical ID:
7173870
Name [?]:
3-(3,4-difluorophenyl)-1-[1-(o-tolylmethyl)pyrazol-4-yl]-thiourea
SMILES [?]:
Cc1ccccc1Cn2cc(cn2)NC(=S)Nc3ccc(c(c3)F)F
InChi [?]:
InChI=1/C18H16F2N4S/c1-12-4-2-3-5-13(12)10-24-11-15(9-21-24)23-18(25)22-14-6-7-16(19)17(20)8-14/h2-9,11H,10H2,1H3,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,19,20,23,12,8,10,2,7,18,11,21,22,15,25,24,13,17,14,9,16/rA:25nCCCCCCCCNCCCNNCSNCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F2N4S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26454 |
Area: | 539.878 |
Solvation: | -4.23241 |
Coulombic: | -35.9543 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.409 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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