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Chemical ID: 4749409
Chemical ID:
4749409
Name [?]:
1-(4-methyl-2-thienyl)-3-[4-(trifluoromethyl)phenyl]-urea
SMILES [?]:
Cc1cc(sc1)NC(=O)Nc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C13H11F3N2OS/c1-8-6-11(20-7-8)18-12(19)17-10-4-2-9(3-5-10)13(14,15)16/h2-7H,1H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,13,15,12,16,3,6,2,14,11,4,8,17,18,19,20,10,7,9,5/E:(2,3)(4,5)(14,15,16)/rA:20nCCCCSCNCONCCCCCCCFFF/rB:s1;s2;d3;s4;d2s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F3N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4804 |
Area: | 456.69 |
Solvation: | -2.93684 |
Coulombic: | -53.0563 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.301 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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