Chemical ID: 6773253

CCCCNC(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3cccc(c3)OC
Chemical ID:
6773253
Name [?]:
N-butyl-2-[[5-imino-4-(3-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
CCCCNC(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3cccc(c3)OC
InChi [?]:
InChI=1/C19H24N6O2S/c1-4-5-9-21-15(26)11-28-19-22-18-16(12(2)23-24-18)17(20)25(19)13-7-6-8-14(10-13)27-3/h6-8,10,20H,4-5,9,11H2,1-3H3,(H,21,26)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,28,2,3,23,22,24,4,26,8,14,21,25,6,13,18,12,10,19,5,11,15,16,20,7,27,9/rA:28nCCCCNCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s14;s13;w18;s10s18;s20;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N6O2S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3399
Area:626.309
Solvation:-5.31787
Coulombic:-60.9715
Bond Count [?]
All:30
Single:22
Double:8
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:400.499
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.54
LogP (Chemaxon):2.51

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