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Chemical ID: 6317584
Chemical ID:
6317584
Name [?]:
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclopropyl-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(cnc1)CN(C2CC2)C(=S)Nc3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C17H15ClF3N3S/c18-14-6-3-12(17(19,20)21)8-15(14)23-16(25)24(13-4-5-13)10-11-2-1-7-22-9-11/h1-3,6-9,13H,4-5,10H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,18,10,11,19,6,16,4,7,3,17,9,20,15,12,22,21,23,24,25,5,14,8,13/E:(4,5)(19,20,21)/rA:25nCCCCNCCNCCCCSNCCCCCCClCFFF/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s9s10;s8;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClF3N3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6117 |
Area: | 530.031 |
Solvation: | -2.63905 |
Coulombic: | -43.632 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.835 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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