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Chemical ID: 6317099
Chemical ID:
6317099
Name [?]:
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-methyl-phenyl)-thiourea
SMILES [?]:
Cc1cc(ccc1OC)NC(=S)N(Cc2ccccc2F)C3CC3
InChi [?]:
InChI=1/C19H21FN2OS/c1-13-11-15(7-10-18(13)23-2)21-19(24)22(16-8-9-16)12-14-5-3-4-6-17(14)20/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,9,17,18,16,19,5,23,24,6,3,14,2,15,4,22,20,7,11,21,10,13,8,12/E:(8,9)/rA:24nCCCCCCCOCNCSNCCCCCCCFCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;s13;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21FN2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8222 |
Area: | 518.538 |
Solvation: | -3.14126 |
Coulombic: | -32.0978 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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