Chemical ID: 6512768

C=CCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue