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Chemical ID: 6175661
Chemical ID:
6175661
Name [?]:
1-(1-cyclohexenylmethyl)-3-(4-methoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2cccnc2)CC3=CCCCC3
InChi [?]:
InChI=1/C21H25N3OS/c1-25-20-11-9-19(10-12-20)23-21(26)24(15-17-6-3-2-4-7-17)16-18-8-5-13-22-14-18/h5-6,8-14H,2-4,7,15-16H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,16,22,26,15,5,7,4,8,17,19,20,13,21,14,6,3,10,18,9,12,2,11/E:(9,10)(11,12)/rA:26nCOCCCCCCNCSNCCCCCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9629 |
Area: | 577.615 |
Solvation: | -3.47742 |
Coulombic: | -32.7671 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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