Chemical ID: 5270398

CN1C(N(C(=C(C1=O)C#N)S)c2ccccc2)c3ccccc3
Chemical ID:
5270398
Name [?]:
1-methyl-6-oxo-2,3-diphenyl-4-sulfanyl-2H-pyrimidine-5-carbonitrile
SMILES [?]:
CN1C(N(C(=C(C1=O)C#N)S)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C18H15N3OS/c1-20-16(13-8-4-2-5-9-13)21(14-10-6-3-7-11-14)18(23)15(12-19)17(20)22/h2-11,16,23H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,15,20,22,14,16,19,23,13,17,9,18,12,6,3,7,5,10,2,4,8,11/E:(4,5)(6,7)(8,9)(10,11)/rA:23cCNCNCCCOCNSCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s2s6;d7;s6;t9;s5;s4;s12;d13;s14;d15;d12s16;s3;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.65798
Area:484.533
Solvation:-2.45536
Coulombic:-31.4064
Bond Count [?]
All:25
Single:16
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:321.397
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.88
LogP (Chemaxon):4.37

Name Annotations

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Descriptor Annotations

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