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Chemical ID: 5524653
Chemical ID:
5524653
Name [?]:
N-(4-isopropylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILES [?]:
Cc1cc(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)C(C)C
InChi [?]:
InChI=1/C16H19N3O2S/c1-10(2)12-4-6-13(7-5-12)18-15(21)9-22-16-17-11(3)8-14(20)19-16/h4-8,10H,9H2,1-3H3,(H,18,21)(H,17,19,20)
InChi Info:
AuxInfo=1/1/N:21,22,1,16,18,15,19,3,10,20,2,17,14,4,11,7,8,13,6,5,12,9/E:(1,2)(4,5)(6,7)/rA:22nCCCCONCNSCCONCCCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1261 |
Area: | 540.008 |
Solvation: | -3.37408 |
Coulombic: | -46.241 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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