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Chemical ID: 6512768
Chemical ID:
6512768
Name [?]:
1-allyl-3-[4-(thiazol-2-ylsulfamoyl)phenyl]-thiourea
SMILES [?]:
C=CCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2
InChi [?]:
InChI=1/C13H14N4O2S3/c1-2-7-14-12(20)16-10-3-5-11(6-4-10)22(18,19)17-13-15-8-9-21-13/h2-6,8-9H,1,7H2,(H,15,17)(H2,14,16,20)
InChi Info:
AuxInfo=1/1/N:1,2,9,13,10,12,3,20,21,8,11,5,18,4,19,7,17,15,16,6,22,14/E:(3,4)(5,6)(18,19)/CRV:22.6/rA:22nCCCNCSNCCCCCCSOONCNCCS/rB:d1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;d14;s14;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N4O2S3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7477 |
Area: | 540.201 |
Solvation: | -2.7573 |
Coulombic: | -43.03 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.474 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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