Chemical ID: 6317584

c1cc(cnc1)CN(C2CC2)C(=S)Nc3cc(ccc3Cl)C(F)(F)F
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

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