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Chemical ID: 5378309
Chemical ID:
5378309
Name [?]:
3-(3-methoxyphenyl)-1-(1,7,7-trimethylnorbornan-2-ylidene)amino-thiourea
SMILES [?]:
CC1(C2CCC1(C(=NNC(=S)Nc3cccc(c3)OC)C2)C)C
InChi [?]:
InChI=1/C18H25N3OS/c1-17(2)12-8-9-18(17,3)15(10-12)20-21-16(23)19-13-6-5-7-14(11-13)22-4/h5-7,11-12H,8-10H2,1-4H3,(H2,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,23,22,20,15,14,16,4,5,21,18,3,13,17,7,10,2,6,12,8,9,19,11/E:(1,2)/rA:23cCCCCCCCNNCSNCCCCCCOCCCC/rB:s1;s2;s3;s4;s2s5;s6;w7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s3s7;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5314 |
Area: | 529.434 |
Solvation: | -2.70444 |
Coulombic: | -30.8418 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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