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Chemical ID: 6313321
Chemical ID:
6313321
Name [?]:
3-(4-butylphenyl)-1-cyclopropyl-1-[(2-fluorophenyl)methyl]thiourea
SMILES [?]:
CCCCc1ccc(cc1)NC(=S)N(Cc2ccccc2F)C3CC3
InChi [?]:
InChI=1/C21H25FN2S/c1-2-3-6-16-9-11-18(12-10-16)23-21(25)24(19-13-14-19)15-17-7-4-5-8-20(17)22/h4-5,7-12,19H,2-3,6,13-15H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,18,19,4,17,20,6,10,7,9,24,25,15,5,16,8,23,21,12,22,11,14,13/E:(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCNCSNCCCCCCCFCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25FN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1356 |
Area: | 561.627 |
Solvation: | -1.90511 |
Coulombic: | -26.7501 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.71 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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