Chemical ID: 7433004

Cc1ccc(cc1)N2C(=C(C(=O)NC2(C)C=C(C)C)C#N)S
Chemical ID:
7433004
Name [?]:
2-methyl-2-(2-methylprop-1-enyl)-4-oxo-1-(p-tolyl)-6-sulfanyl-3H-pyrimidine-5-carbonitrile
SMILES [?]:
Cc1ccc(cc1)N2C(=C(C(=O)NC2(C)C=C(C)C)C#N)S
InChi [?]:
InChI=1/C17H19N3OS/c1-11(2)9-17(4)19-15(21)14(10-18)16(22)20(17)13-7-5-12(3)6-8-13/h5-9,22H,1-4H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:18,19,1,15,3,7,4,6,16,20,17,2,5,10,11,9,14,21,13,8,12,22/E:(1,2)(5,6)(7,8)/rA:22cCCCCCCCNCCCONCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s11;s8s13;s14;s14;d16;s17;s17;s10;t20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H19N3OS
All Atoms:41
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.93915
Area:485.191
Solvation:-2.19062
Coulombic:-34.3083
Bond Count [?]
All:23
Single:16
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:313.418
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.77
LogP (Chemaxon):4.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue