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Chemical ID: 7175646
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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