Chemical ID: 7155491

Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)Br)CC=C
Chemical ID:
7155491
Name [?]:
2-[(5-allyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)Br)CC=C
InChi [?]:
InChI=1/C16H16BrN3O2S/c1-3-4-13-10(2)18-16(20-15(13)22)23-9-14(21)19-12-7-5-11(17)6-8-12/h3,5-8H,1,4,9H2,2H3,(H,19,21)(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:23,1,22,21,16,18,15,19,10,2,17,14,3,11,4,7,20,8,13,6,12,5,9/E:(5,6)(7,8)/rA:23nCCCCONCNSCCONCCCCCCBrCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s3;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16BrN3O2S
All Atoms:39
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.7964
Area:561.625
Solvation:-3.24419
Coulombic:-47.837
Bond Count [?]
All:24
Single:16
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:394.287
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.6
LogP (Chemaxon):3.57

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Descriptor Annotations

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