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Chemical ID: 5697285
Chemical ID:
5697285
Name [?]:
1-benzyl-3-(4-ethoxyphenyl)-1-isopropyl-thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2ccccc2)C(C)C
InChi [?]:
InChI=1/C19H24N2OS/c1-4-22-18-12-10-17(11-13-18)20-19(23)21(15(2)3)14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,2,18,17,19,16,20,6,8,5,9,14,21,15,7,4,11,10,13,3,12/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:23nCCOCCCCCCNCSNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7399 |
Area: | 527.773 |
Solvation: | -2.45443 |
Coulombic: | -29.2615 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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