Chemical ID: 4122121

COc1ccc(cc1OC)Cc2nnc(s2)N
Chemical ID:
4122121
Name [?]:
5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILES [?]:
COc1ccc(cc1OC)Cc2nnc(s2)N
InChi [?]:
InChI=1/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,11,6,3,8,12,15,17,13,14,2,9,16/rA:17nCOCCCCCCOCCCNNCSN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13N3O2S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:5.94429
Area:435.239
Solvation:-4.93669
Coulombic:-34.9284
Bond Count [?]
All:18
Single:13
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:251.306
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.81
LogP (Chemaxon):0.81

Name Annotations

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Descriptor Annotations

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