Chemical ID: 4634908

CN(C)CCNC=C1C(=O)N(C(=S)N(C1=O)c2ccccc2)c3ccccc3
Chemical ID:
4634908
Name [?]:
5-(2-dimethylaminoethylaminomethylene)-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione
SMILES [?]:
CN(C)CCNC=C1C(=O)N(C(=S)N(C1=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C21H22N4O2S/c1-23(2)14-13-22-15-18-19(26)24(16-9-5-3-6-10-16)21(28)25(20(18)27)17-11-7-4-8-12-17/h3-12,15,22H,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,26,19,21,25,27,18,22,24,28,5,4,7,17,23,8,15,9,12,6,2,14,11,16,10,13/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)(19,20)(24,25)(26,27)/rA:28nCNCCCNCCCONCSNCOCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s9;s11;d12;s12;s8s14;d15;s14;s17;d18;s19;d20;d17s21;s11;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3488
Area:608.535
Solvation:-2.86457
Coulombic:-52.732
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:394.491
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.23
LogP (Chemaxon):2.95

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Descriptor Annotations

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