Chemical ID: 6128083

c1cc(cnc1)CN(CC2CCC=CC2)C(=S)Nc3ccc(cc3)Cl
Chemical ID:
6128083
Name [?]:
3-(4-chlorophenyl)-1-(1-cyclohex-3-enylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(cnc1)CN(CC2CCC=CC2)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/h1-2,4,7-13,16H,3,5-6,14-15H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:13,14,12,1,15,11,2,21,23,20,24,6,4,9,7,10,3,22,19,16,25,5,18,8,17/E:(8,9)(10,11)/rA:25cCCCCNCCNCCCCCCCCSNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s11;s12;d13;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:1
ZAP Information [?]
Total:12.3193
Area:575.115
Solvation:-2.0586
Coulombic:-27.2024
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:5.26
LogP (Chemaxon):4.95

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Descriptor Annotations

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