Chemical ID: 6773590

CCN(CC)C(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3ccc(cc3)OC
Chemical ID:
6773590
Name [?]:
N,N-diethyl-2-[[5-imino-4-(4-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nc2c(c(n[nH]2)C)c(=N)n1c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H24N6O2S/c1-5-24(6-2)15(26)11-28-19-21-18-16(12(3)22-23-18)17(20)25(19)13-7-9-14(27-4)10-8-13/h7-10,20H,5-6,11H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,17,28,2,4,22,26,23,25,8,14,21,24,6,13,18,12,10,19,11,15,16,3,20,7,27,9/E:(1,2)(5,6)(7,8)(9,10)/rA:28nCCNCCCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s14;s13;w18;s10s18;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N6O2S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.1861
Area:603.545
Solvation:-4.90256
Coulombic:-56.196
Bond Count [?]
All:30
Single:22
Double:8
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:400.499
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.18
LogP (Chemaxon):2.24

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