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Chemical ID: 6623534
Chemical ID:
6623534
Name [?]:
2-[4-[cyano-(2-thienyl)methyl]aminophenyl]amino-2-(2-thienyl)acetonitrile
SMILES [?]:
c1cc(sc1)C(C#N)Nc2ccc(cc2)NC(C#N)c3cccs3
InChi [?]:
InChI=1/C18H14N4S2/c19-11-15(17-3-1-9-23-17)21-13-5-7-14(8-6-13)22-16(12-20)18-4-2-10-24-18/h1-10,15-16,21-22H
InChi Info:
AuxInfo=1/0/N:1,22,2,21,11,15,12,14,5,23,7,18,10,13,6,17,3,20,8,19,9,16,4,24/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24cCCCSCCCNNCCCCCCNCCNCCCCS/rB:s1;d2;s3;d1s4;s3;s6;t7;s6;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;t18;s17;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4854 |
Area: | 590.301 |
Solvation: | -3.27213 |
Coulombic: | -32.7936 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.15 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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