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Chemical ID: 6553846
Chemical ID:
6553846
Name [?]:
1-benzyl-3-tetralin-1-yl-thiourea
SMILES [?]:
c1ccc(cc1)CNC(=S)Nc2cccc3c2CCCC3
InChi [?]:
InChI=1/C18H20N2S/c21-18(19-13-14-7-2-1-3-8-14)20-17-12-6-10-15-9-4-5-11-16(15)17/h1-3,6-8,10,12H,4-5,9,11,13H2,(H2,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,19,14,3,5,21,15,18,13,7,4,16,17,12,9,8,11,10/E:(2,3)(7,8)/rA:21nCCCCCCCNCSNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2301 |
Area: | 499.244 |
Solvation: | -1.25103 |
Coulombic: | -27.5019 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.431 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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