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Chemical ID: 4511266
Chemical ID:
4511266
Name [?]:
3-benzothiazol-2-yl-1-phenyl-urea
SMILES [?]:
c1ccc(cc1)NC(=O)Nc2nc3ccccc3s2
InChi [?]:
InChI=1/C14H11N3OS/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,3,5,14,17,4,13,18,8,11,7,12,10,9,19/E:(2,3)(6,7)/rA:19nCCCCCCNCONCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83813 |
Area: | 452.026 |
Solvation: | -2.46253 |
Coulombic: | -41.4095 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 269.323 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.39 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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