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Chemical ID: 6174999
Chemical ID:
6174999
Name [?]:
3-(4-chlorophenyl)-1-(1-cyclohexenylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(cnc1)CN(CC2=CCCCC2)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H22ClN3S/c21-18-8-10-19(11-9-18)23-20(25)24(14-16-5-2-1-3-6-16)15-17-7-4-12-22-13-17/h4-5,7-13H,1-3,6,14-15H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:13,12,14,1,11,15,2,21,23,20,24,6,4,9,7,10,3,22,19,16,25,5,18,8,17/E:(8,9)(10,11)/rA:25nCCCCNCCNCCCCCCCCSNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s11;s12;s13;s10s14;s8;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1389 |
Area: | 570.966 |
Solvation: | -2.13525 |
Coulombic: | -26.64 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.928 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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