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Chemical ID: 6316375
Chemical ID:
6316375
Name [?]:
1-cyclopentyl-3-(4-ethylphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
CCc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)C3CCCC3
InChi [?]:
InChI=1/C21H25FN2S/c1-2-16-9-13-19(14-10-16)23-21(25)24(20-5-3-4-6-20)15-17-7-11-18(22)12-8-17/h7-14,20H,2-6,15H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,23,24,22,25,15,19,4,8,16,18,5,7,13,3,14,17,6,21,10,20,9,12,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCNCSNCCCCCCCFCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25FN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6795 |
Area: | 550.286 |
Solvation: | -2.07769 |
Coulombic: | -26.536 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.28 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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