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Chemical ID: 6614691
Chemical ID:
6614691
Name [?]:
isopropyl 4-(4-bromophenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1)c2ccc(cc2)Br)C(=O)OC(C)C
InChi [?]:
InChI=1/C15H17BrN2O2S/c1-8(2)20-14(19)12-9(3)17-15(21)18-13(12)10-4-6-11(16)7-5-10/h4-8,13H,1-3H3,(H2,17,18,21)
InChi Info:
AuxInfo=1/1/N:20,21,1,10,14,11,13,19,2,9,12,3,4,16,6,15,8,5,17,18,7/E:(1,2)(4,5)(6,7)/rA:21cCCCCNCSNCCCCCCBrCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s12;s3;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17BrN2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0273 |
Area: | 495.044 |
Solvation: | -1.34877 |
Coulombic: | -45.2652 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.75 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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