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Chemical ID: 4230350
Chemical ID:
4230350
Name [?]:
1-(2,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILES [?]:
c1cc(c(cc1Cl)Cl)NC(=S)NCCCn2ccnc2
InChi [?]:
InChI=1/C13H14Cl2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
InChi Info:
AuxInfo=1/1/N:14,1,2,13,18,15,17,5,20,6,4,3,10,7,8,19,12,9,16,11/rA:20nCCCCCCClClNCSNCCCNCCNC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;s16d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14Cl2N4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1946 |
Area: | 537.691 |
Solvation: | -2.24769 |
Coulombic: | -35.4338 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.249 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.35 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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