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Chemical ID: 5270398
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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Experimental Annotations
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Descriptor Annotations
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