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Chemical ID: 6327671
Chemical ID:
6327671
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-1-[(4-isopropylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
CC(C)c1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C25H26ClFN2OS/c1-17(2)20-8-4-18(5-9-20)15-29(16-19-6-11-22(30-3)12-7-19)25(31)28-21-10-13-24(27)23(26)14-21/h4-14,17H,15-16H2,1-3H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,20,6,8,14,18,5,9,25,15,17,26,29,10,12,2,7,13,4,24,16,28,27,21,30,31,23,11,19,22/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:31nCCCCCCCCCCNCCCCCCCOCCSNCCCCCCClF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClFN2OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0442 |
Area: | 681.186 |
Solvation: | -3.98545 |
Coulombic: | -33.9232 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.004 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.78 |
LogP (Chemaxon): | 7.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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