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Chemical ID: 7968844
Chemical ID:
7968844
Name [?]:
4-(4-bromophenyl)-6-methyl-pyrimidine-2-thiol
SMILES [?]:
Cc1cc(nc(n1)S)c2ccc(cc2)Br
InChi [?]:
InChI=1/C11H9BrN2S/c1-7-6-10(14-11(15)13-7)8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,3,2,9,12,4,6,15,7,5,8/E:(2,3)(4,5)/rA:15nCCCCNCNSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;d10;s11;d12;d9s13;s12;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0059,-.6968,-1.196;.025,-2.0935,-1.1575;.0388,-2.7062,.0242;.0345,-2.0048,1.1473;.022,-.6789,1.1402;.0526,-2.855,2.6905;.0293,-2.8812,-2.4139;.0201,-2.2311,-3.6469;.0241,-2.9687,-4.813;.0369,-4.3519,-4.7599;.0457,-5.0024,-3.538;.0484,-4.2742,-2.366;.0417,-5.3563,-6.362;
Chemical Details
Atom Count
Formula: | C16H24N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71675 |
Area: | 408.797 |
Solvation: | -1.50318 |
Coulombic: | -14.0258 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.173 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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