Chemical ID: 6840850

C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)C#N)C(=O)N
Chemical ID:
6840850
Name [?]:
2-(4-cyanophenyl)-4-methylene-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)C#N)C(=O)N
InChi [?]:
InChI=1/C18H14N6OS/c1-10-14(16(20)25)15(12-6-4-11(9-19)5-7-12)24-18(21-10)22-17(23-24)13-3-2-8-26-13/h2-8,14-15H,1H2,(H2,20,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,11,18,20,17,21,13,22,2,19,16,10,3,4,24,8,6,23,26,15,7,9,5,25,14/E:(4,5)(6,7)/rA:26cCCCCNCNCNCCCCSNCCCCCCCNCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s19;t22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N6OS
All Atoms:40
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:10.9119
Area:561.265
Solvation:-3.11968
Coulombic:-54.8673
Bond Count [?]
All:29
Single:19
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:362.41
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:1.83
LogP (Chemaxon):1.61

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Descriptor Annotations

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