Chemical ID: 6175172

CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3ccc(cc3Cl)Cl
Chemical ID:
6175172
Name [?]:
1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2N3OS/c1-2-28-21-8-4-3-7-20(21)26-22(29)27(14-16-6-5-11-25-13-16)15-17-9-10-18(23)12-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,17,16,8,5,23,24,18,26,20,14,21,15,22,25,27,9,4,11,29,28,19,10,13,3,12/rA:29nCCOCCCCCCNCSNCCCCCNCCCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21Cl2N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.2561
Area:664.724
Solvation:-3.36196
Coulombic:-34.8729
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:446.393
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.0
LogP (Chemaxon):5.7

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Descriptor Annotations

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