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Chemical ID: 4784123
Chemical ID:
4784123
Name [?]:
3-(4-chlorophenyl)-1-(4-methyl-2-methylimino-thiazol-3-yl)-urea
SMILES [?]:
Cc1csc(=NC)n1NC(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C12H13ClN4OS/c1-8-7-19-12(14-2)17(8)16-11(18)15-10-5-3-9(13)4-6-10/h3-7H,1-2H3,(H2,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,7,15,17,14,18,3,2,16,13,10,5,19,6,12,9,8,11,4/E:(3,4)(5,6)/rA:19nCCCSCNCNNCONCCCCCCCl/rB:s1;d2;s3;s4;w5;s6;s2s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClN4OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85312 |
Area: | 481.924 |
Solvation: | -3.19499 |
Coulombic: | -40.9252 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 296.777 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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