Chemical ID: 7173870

Cc1ccccc1Cn2cc(cn2)NC(=S)Nc3ccc(c(c3)F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue