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Chemical ID: 5423535
Chemical ID:
5423535
Name [?]:
1-benzyl-1-ethyl-3-(2-methoxyphenyl)-thiourea
SMILES [?]:
CCN(Cc1ccccc1)C(=S)Nc2ccccc2OC
InChi [?]:
InChI=1/C17H20N2OS/c1-3-19(13-14-9-5-4-6-10-14)17(21)18-15-11-7-8-12-16(15)20-2/h4-12H,3,13H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,21,2,8,7,9,16,17,6,10,15,18,4,5,14,19,11,13,3,20,12/E:(5,6)(9,10)/rA:21nCCNCCCCCCCCSNCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60056 |
Area: | 496.864 |
Solvation: | -2.82104 |
Coulombic: | -29.5347 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 300.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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