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Chemical ID: 4739653
Chemical ID:
4739653
Name [?]:
1-(4-chlorophenyl)-3-(2-imidazol-1-ylethyl)thiourea
SMILES [?]:
c1cc(ccc1NC(=S)NCCn2ccnc2)Cl
InChi [?]:
InChI=1/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,15,11,14,12,17,3,6,8,18,16,10,7,13,9/E:(1,2)(3,4)/rA:18nCCCCCCNCSNCCNCCNCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;s13d16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClN4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82185 |
Area: | 479.85 |
Solvation: | -2.1744 |
Coulombic: | -35.294 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.777 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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