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Chemical ID: 4947716
Chemical ID:
4947716
Name [?]:
5-[(4-phenylphenyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C=C3C(=O)NC(=S)NC3=O
InChi [?]:
InChI=1/C17H12N2O2S/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,9,11,8,12,13,10,4,7,14,15,21,18,17,20,16,22,19/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)(20,21)/rA:22nCCCCCCCCCCCCCCCONCSNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;d15;s15;s17;d18;s18;s14s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73626 |
Area: | 492.951 |
Solvation: | -2.58751 |
Coulombic: | -44.7688 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.355 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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