Chemical ID: 7008414

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(s2)nc(n3)c4ccncc4
Chemical ID:
7008414
Name [?]:
7-[(4-diethylaminophenyl)methylene]-3-(4-pyridyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(s2)nc(n3)c4ccncc4
InChi [?]:
InChI=1/C20H19N5OS/c1-3-24(4-2)16-7-5-14(6-8-16)13-17-19(26)25-20(27-17)22-18(23-25)15-9-11-21-12-10-15/h5-13H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,10,7,11,23,27,24,26,12,9,22,6,13,20,14,17,25,19,21,3,16,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:27nCCNCCCCCCCCCCCONCSNCNCCCNCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;s13s17;d17;s19;s16d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N5OS
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.8064
Area:594.97
Solvation:-3.06781
Coulombic:-34.7239
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:377.464
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.66
LogP (Chemaxon):4.01

Name Annotations

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Descriptor Annotations

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