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Chemical ID: 4900001
Chemical ID:
4900001
Name [?]:
2-imino-3-(p-tolylmethylene)-8-(3-pyridyl)-7-thia-1,5,9-triazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=N)N3C(=NC2=O)SC(=N3)c4cccnc4
InChi [?]:
InChI=1/C18H13N5OS/c1-11-4-6-12(7-5-11)9-14-15(19)23-18(21-16(14)24)25-17(22-23)13-3-2-8-20-10-13/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,3,7,4,6,23,8,25,2,5,20,9,10,15,18,13,11,24,14,19,12,16,17/E:(4,5)(6,7)/rA:25nCCCCCCCCCCNNCNCOSCNCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;w10;s10;s12;d13;s9s14;d15;s13;s17;s12d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8006 |
Area: | 540.572 |
Solvation: | -2.71367 |
Coulombic: | -40.3145 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 347.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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