Chemical ID: 7175646

c1cc(cc(c1)F)Cn2cc(cn2)NC(=S)Nc3ccc(cc3F)F
Chemical ID:
7175646
Name [?]:
3-(2,4-difluorophenyl)-1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-thiourea
SMILES [?]:
c1cc(cc(c1)F)Cn2cc(cn2)NC(=S)Nc3ccc(cc3F)F
InChi [?]:
InChI=1/C17H13F3N4S/c18-12-3-1-2-11(6-12)9-24-10-14(8-21-24)22-17(25)23-16-5-4-13(19)7-15(16)20/h1-8,10H,9H2,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,19,4,22,12,8,10,3,5,21,11,23,18,15,7,25,24,13,14,17,9,16/rA:25nCCCCCCFCNCCCNNCSNCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13F3N4S
All Atoms:38
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.5306
Area:534.133
Solvation:-4.82272
Coulombic:-39.3381
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:362.373
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.35
LogP (Chemaxon):4.06

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Descriptor Annotations

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