Chemical ID: 6614691

CC1=C(C(NC(=S)N1)c2ccc(cc2)Br)C(=O)OC(C)C
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

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