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Chemical ID: 6317185
Chemical ID:
6317185
Name [?]:
3-(4-chloro-2-methyl-phenyl)-1-cyclopropyl-1-[(2-fluorophenyl)methyl]thiourea
SMILES [?]:
Cc1cc(ccc1NC(=S)N(Cc2ccccc2F)C3CC3)Cl
InChi [?]:
InChI=1/C18H18ClFN2S/c1-12-10-14(19)6-9-17(12)21-18(23)22(15-7-8-15)11-13-4-2-3-5-16(13)20/h2-6,9-10,15H,7-8,11H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,17,5,21,22,6,3,12,2,13,4,20,18,7,9,23,19,8,11,10/E:(7,8)/rA:23nCCCCCCCNCSNCCCCCCCFCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s11;s20;s20s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClFN2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0144 |
Area: | 512.785 |
Solvation: | -1.80524 |
Coulombic: | -25.9611 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.866 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.52 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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