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Chemical ID: 5567500
Chemical ID:
5567500
Name [?]:
3-benzyl-1-(2-ethyl-4-phenyl-3-thioxo-1,2,4-thiadiazolidin-5-ylidene)-urea
SMILES [?]:
CCn1c(=S)n(c(=NC(=O)NCc2ccccc2)s1)c3ccccc3
InChi [?]:
InChI=1/C18H18N4OS2/c1-2-21-18(24)22(15-11-7-4-8-12-15)17(25-21)20-16(23)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,16,23,15,17,22,24,14,18,21,25,12,13,20,9,7,4,11,8,3,6,10,5,19/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCNCSNCNCONCCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s4;s6;w7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s3s7;s6;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4OS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7188 |
Area: | 535.579 |
Solvation: | -1.67066 |
Coulombic: | -46.748 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.494 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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